PDB-6y67: Structure of apo Finch Polyomavirus VP1

Basic information

• Entry: Database: PDB / ID: 6y67
• Title: Structure of apo Finch Polyomavirus VP1
• Components: Capsid protein VP1
• Keywords: VIRAL PROTEIN / Major Capsid Protein / Polyomavirus
• Function / homology: Capsid protein VP1,Polyomavirus / Polyomavirus capsid protein VP1 superfamily / Polyomavirus coat protein / Double-stranded DNA virus, group I, capsid / T=7 icosahedral viral capsid / virion attachment to host cell / structural molecule activity / Capsid protein VP1
• Biological species: Finch polyomavirus
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.618 Å
• Authors: Stroh, L.J. / Rustmeier, N.H. / Stehle, T.

Funding support

Germany, 1items

Organization	Grant number	Country
German Research Foundation (DFG)	FOR2327	Germany

• Citation: Journal: Mbio / Year: 2020; Title: Structural Basis and Evolution of Glycan Receptor Specificities within the Polyomavirus Family.; Authors: Stroh, L.J. / Rustmeier, N.H. / Blaum, B.S. / Botsch, J. / Rossler, P. / Wedekink, F. / Lipkin, W.I. / Mishra, N. / Stehle, T.

History

Deposition	Feb 26, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 8, 2020	Provider: repository / Type: Initial release
Revision 1.1	Aug 12, 2020	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Jan 24, 2024	Group: Data collection / Database references / Derived calculations / Refinement description Category: atom_type / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Assembly

Deposited unit

AAA: Capsid protein VP1

BBB: Capsid protein VP1

CCC: Capsid protein VP1

DDD: Capsid protein VP1

EEE: Capsid protein VP1

FFF: Capsid protein VP1

GGG: Capsid protein VP1

HHH: Capsid protein VP1

III: Capsid protein VP1

JJJ: Capsid protein VP1

KKK: Capsid protein VP1

LLL: Capsid protein VP1

MMM: Capsid protein VP1

NNN: Capsid protein VP1

OOO: Capsid protein VP1

PPP: Capsid protein VP1

QQQ: Capsid protein VP1

RRR: Capsid protein VP1

SSS: Capsid protein VP1

TTT: Capsid protein VP1

UUU: Capsid protein VP1

VVV: Capsid protein VP1

WWW: Capsid protein VP1

XXX: Capsid protein VP1

YYY: Capsid protein VP1

ZZZ: Capsid protein VP1

aaa: Capsid protein VP1

bbb: Capsid protein VP1

ccc: Capsid protein VP1

ddd: Capsid protein VP1

hetero molecules

Summary:

• 964 kDa, 30 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	963,826	101
Polymers	961,309	30
Non-polymers	2,517	71
Water	13,529	751

1

AAA: Capsid protein VP1

BBB: Capsid protein VP1

CCC: Capsid protein VP1

DDD: Capsid protein VP1

EEE: Capsid protein VP1

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration
• 161 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	160,679	18
Polymers	160,218	5
Non-polymers	461	13
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

2

FFF: Capsid protein VP1

GGG: Capsid protein VP1

HHH: Capsid protein VP1

III: Capsid protein VP1

JJJ: Capsid protein VP1

hetero molecules

Summary:

• defined by author
• 161 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	160,750	20
Polymers	160,218	5
Non-polymers	532	15
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

3

KKK: Capsid protein VP1

LLL: Capsid protein VP1

MMM: Capsid protein VP1

NNN: Capsid protein VP1

OOO: Capsid protein VP1

hetero molecules

Summary:

• defined by author
• 161 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	160,750	20
Polymers	160,218	5
Non-polymers	532	15
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

4

PPP: Capsid protein VP1

QQQ: Capsid protein VP1

RRR: Capsid protein VP1

SSS: Capsid protein VP1

TTT: Capsid protein VP1

hetero molecules

Summary:

• defined by author
• 161 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	160,573	15
Polymers	160,218	5
Non-polymers	355	10
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

5

UUU: Capsid protein VP1

VVV: Capsid protein VP1

WWW: Capsid protein VP1

XXX: Capsid protein VP1

YYY: Capsid protein VP1

hetero molecules

Summary:

• defined by author
• 161 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	160,537	14
Polymers	160,218	5
Non-polymers	319	9
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

6

ZZZ: Capsid protein VP1

aaa: Capsid protein VP1

bbb: Capsid protein VP1

ccc: Capsid protein VP1

ddd: Capsid protein VP1

hetero molecules

Summary:

• defined by author
• 161 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	160,537	14
Polymers	160,218	5
Non-polymers	319	9
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Unit cell

Length a, b, c (Å)	145.048, 91.614, 352.326
Angle α, β, γ (deg.)	90.000, 92.100, 90.000
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	Chains A B
2	2	Chains A C
3	3	Chains A D
4	4	Chains A E
5	5	Chains A F
6	6	Chains A G
7	7	Chains A H
8	8	Chains A I
9	9	Chains A J
10	10	Chains A K
11	11	Chains A L
12	12	Chains A M
13	13	Chains A N
14	14	Chains A O
15	15	Chains A P
16	16	Chains A Q
17	17	Chains A R
18	18	Chains A S
19	19	Chains A T
20	20	Chains A U
21	21	Chains A V
22	22	Chains A W
23	23	Chains A X
24	24	Chains A Y
25	25	Chains A Z
26	26	Chains A a
27	27	Chains A b
28	28	Chains A c
29	29	Chains A d
30	30	Chains B C
31	31	Chains B D
32	32	Chains B E
33	33	Chains B F
34	34	Chains B G
35	35	Chains B H
36	36	Chains B I
37	37	Chains B J
38	38	Chains B K
39	39	Chains B L
40	40	Chains B M
41	41	Chains B N
42	42	Chains B O
43	43	Chains B P
44	44	Chains B Q
45	45	Chains B R
46	46	Chains B S
47	47	Chains B T
48	48	Chains B U
49	49	Chains B V
50	50	Chains B W
51	51	Chains B X
52	52	Chains B Y
53	53	Chains B Z
54	54	Chains B a
55	55	Chains B b
56	56	Chains B c
57	57	Chains B d
58	58	Chains C D
59	59	Chains C E
60	60	Chains C F
61	61	Chains C G
62	62	Chains C H
63	63	Chains C I
64	64	Chains C J
65	65	Chains C K
66	66	Chains C L
67	67	Chains C M
68	68	Chains C N
69	69	Chains C O
70	70	Chains C P
71	71	Chains C Q
72	72	Chains C R
73	73	Chains C S
74	74	Chains C T
75	75	Chains C U
76	76	Chains C V
77	77	Chains C W
78	78	Chains C X
79	79	Chains C Y
80	80	Chains C Z
81	81	Chains C a
82	82	Chains C b
83	83	Chains C c
84	84	Chains C d
85	85	Chains D E
86	86	Chains D F
87	87	Chains D G
88	88	Chains D H
89	89	Chains D I
90	90	Chains D J
91	91	Chains D K
92	92	Chains D L
93	93	Chains D M
94	94	Chains D N
95	95	Chains D O
96	96	Chains D P
97	97	Chains D Q
98	98	Chains D R
99	99	Chains D S
100	100	Chains D T
101	101	Chains D U
102	102	Chains D V
103	103	Chains D W
104	104	Chains D X
105	105	Chains D Y
106	106	Chains D Z
107	107	Chains D a
108	108	Chains D b
109	109	Chains D c
110	110	Chains D d
111	111	Chains E F
112	112	Chains E G
113	113	Chains E H
114	114	Chains E I
115	115	Chains E J
116	116	Chains E K
117	117	Chains E L
118	118	Chains E M
119	119	Chains E N
120	120	Chains E O
121	121	Chains E P
122	122	Chains E Q
123	123	Chains E R
124	124	Chains E S
125	125	Chains E T
126	126	Chains E U
127	127	Chains E V
128	128	Chains E W
129	129	Chains E X
130	130	Chains E Y
131	131	Chains E Z
132	132	Chains E a
133	133	Chains E b
134	134	Chains E c
135	135	Chains E d
136	136	Chains F G
137	137	Chains F H
138	138	Chains F I
139	139	Chains F J
140	140	Chains F K
141	141	Chains F L
142	142	Chains F M
143	143	Chains F N
144	144	Chains F O
145	145	Chains F P
146	146	Chains F Q
147	147	Chains F R
148	148	Chains F S
149	149	Chains F T
150	150	Chains F U
151	151	Chains F V
152	152	Chains F W
153	153	Chains F X
154	154	Chains F Y
155	155	Chains F Z
156	156	Chains F a
157	157	Chains F b
158	158	Chains F c
159	159	Chains F d
160	160	Chains G H
161	161	Chains G I
162	162	Chains G J
163	163	Chains G K
164	164	Chains G L
165	165	Chains G M
166	166	Chains G N
167	167	Chains G O
168	168	Chains G P
169	169	Chains G Q
170	170	Chains G R
171	171	Chains G S
172	172	Chains G T
173	173	Chains G U
174	174	Chains G V
175	175	Chains G W
176	176	Chains G X
177	177	Chains G Y
178	178	Chains G Z
179	179	Chains G a
180	180	Chains G b
181	181	Chains G c
182	182	Chains G d
183	183	Chains H I
184	184	Chains H J
185	185	Chains H K
186	186	Chains H L
187	187	Chains H M
188	188	Chains H N
189	189	Chains H O
190	190	Chains H P
191	191	Chains H Q
192	192	Chains H R
193	193	Chains H S
194	194	Chains H T
195	195	Chains H U
196	196	Chains H V
197	197	Chains H W
198	198	Chains H X
199	199	Chains H Y
200	200	Chains H Z
201	201	Chains H a
202	202	Chains H b
203	203	Chains H c
204	204	Chains H d
205	205	Chains I J
206	206	Chains I K
207	207	Chains I L
208	208	Chains I M
209	209	Chains I N
210	210	Chains I O
211	211	Chains I P
212	212	Chains I Q
213	213	Chains I R
214	214	Chains I S
215	215	Chains I T
216	216	Chains I U
217	217	Chains I V
218	218	Chains I W
219	219	Chains I X
220	220	Chains I Y
221	221	Chains I Z
222	222	Chains I a
223	223	Chains I b
224	224	Chains I c
225	225	Chains I d
226	226	Chains J K
227	227	Chains J L
228	228	Chains J M
229	229	Chains J N
230	230	Chains J O
231	231	Chains J P
232	232	Chains J Q
233	233	Chains J R
234	234	Chains J S
235	235	Chains J T
236	236	Chains J U
237	237	Chains J V
238	238	Chains J W
239	239	Chains J X
240	240	Chains J Y
241	241	Chains J Z
242	242	Chains J a
243	243	Chains J b
244	244	Chains J c
245	245	Chains J d
246	246	Chains K L
247	247	Chains K M
248	248	Chains K N
249	249	Chains K O
250	250	Chains K P
251	251	Chains K Q
252	252	Chains K R
253	253	Chains K S
254	254	Chains K T
255	255	Chains K U
256	256	Chains K V
257	257	Chains K W
258	258	Chains K X
259	259	Chains K Y
260	260	Chains K Z
261	261	Chains K a
262	262	Chains K b
263	263	Chains K c
264	264	Chains K d
265	265	Chains L M
266	266	Chains L N
267	267	Chains L O
268	268	Chains L P
269	269	Chains L Q
270	270	Chains L R
271	271	Chains L S
272	272	Chains L T
273	273	Chains L U
274	274	Chains L V
275	275	Chains L W
276	276	Chains L X
277	277	Chains L Y
278	278	Chains L Z
279	279	Chains L a
280	280	Chains L b
281	281	Chains L c
282	282	Chains L d
283	283	Chains M N
284	284	Chains M O
285	285	Chains M P
286	286	Chains M Q
287	287	Chains M R
288	288	Chains M S
289	289	Chains M T
290	290	Chains M U
291	291	Chains M V
292	292	Chains M W
293	293	Chains M X
294	294	Chains M Y
295	295	Chains M Z
296	296	Chains M a
297	297	Chains M b
298	298	Chains M c
299	299	Chains M d
300	300	Chains N O
301	301	Chains N P
302	302	Chains N Q
303	303	Chains N R
304	304	Chains N S
305	305	Chains N T
306	306	Chains N U
307	307	Chains N V
308	308	Chains N W
309	309	Chains N X
310	310	Chains N Y
311	311	Chains N Z
312	312	Chains N a
313	313	Chains N b
314	314	Chains N c
315	315	Chains N d
316	316	Chains O P
317	317	Chains O Q
318	318	Chains O R
319	319	Chains O S
320	320	Chains O T
321	321	Chains O U
322	322	Chains O V
323	323	Chains O W
324	324	Chains O X
325	325	Chains O Y
326	326	Chains O Z
327	327	Chains O a
328	328	Chains O b
329	329	Chains O c
330	330	Chains O d
331	331	Chains P Q
332	332	Chains P R
333	333	Chains P S
334	334	Chains P T
335	335	Chains P U
336	336	Chains P V
337	337	Chains P W
338	338	Chains P X
339	339	Chains P Y
340	340	Chains P Z
341	341	Chains P a
342	342	Chains P b
343	343	Chains P c
344	344	Chains P d
345	345	Chains Q R
346	346	Chains Q S
347	347	Chains Q T
348	348	Chains Q U
349	349	Chains Q V
350	350	Chains Q W
351	351	Chains Q X
352	352	Chains Q Y
353	353	Chains Q Z
354	354	Chains Q a
355	355	Chains Q b
356	356	Chains Q c
357	357	Chains Q d
358	358	Chains R S
359	359	Chains R T
360	360	Chains R U
361	361	Chains R V
362	362	Chains R W
363	363	Chains R X
364	364	Chains R Y
365	365	Chains R Z
366	366	Chains R a
367	367	Chains R b
368	368	Chains R c
369	369	Chains R d
370	370	Chains S T
371	371	Chains S U
372	372	Chains S V
373	373	Chains S W
374	374	Chains S X
375	375	Chains S Y
376	376	Chains S Z
377	377	Chains S a
378	378	Chains S b
379	379	Chains S c
380	380	Chains S d
381	381	Chains T U
382	382	Chains T V
383	383	Chains T W
384	384	Chains T X
385	385	Chains T Y
386	386	Chains T Z
387	387	Chains T a
388	388	Chains T b
389	389	Chains T c
390	390	Chains T d
391	391	Chains U V
392	392	Chains U W
393	393	Chains U X
394	394	Chains U Y
395	395	Chains U Z
396	396	Chains U a
397	397	Chains U b
398	398	Chains U c
399	399	Chains U d
400	400	Chains V W
401	401	Chains V X
402	402	Chains V Y
403	403	Chains V Z
404	404	Chains V a
405	405	Chains V b
406	406	Chains V c
407	407	Chains V d
408	408	Chains W X
409	409	Chains W Y
410	410	Chains W Z
411	411	Chains W a
412	412	Chains W b
413	413	Chains W c
414	414	Chains W d
415	415	Chains X Y
416	416	Chains X Z
417	417	Chains X a
418	418	Chains X b
419	419	Chains X c
420	420	Chains X d
421	421	Chains Y Z
422	422	Chains Y a
423	423	Chains Y b
424	424	Chains Y c
425	425	Chains Y d
426	426	Chains Z a
427	427	Chains Z b
428	428	Chains Z c
429	429	Chains Z d
430	430	Chains a b
431	431	Chains a c
432	432	Chains a d
433	433	Chains b c
434	434	Chains b d
435	435	Chains c d

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435

Components

#1: Protein

AAA BBB CCC DDD EEE FFF GGG HHH III JJJ KKK LLL MMM NNN OOO PPP QQQ RRR SSS ...
Capsid protein VP1 /

Details:

Mass: 32043.629 Da / Num. of mol.: 30
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Finch polyomavirus / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: R4UMH0

#2: Chemical

AAA-301 AAA-302 AAA-303 BBB-301 BBB-302 BBB-303 BBB-304 BBB-305 CCC-301 CCC-302 CCC-303 DDD-301 EEE-301 FFF-301 FFF-302 FFF-303 GGG-301 GGG-302 GGG-303 HHH-301 ...
ChemComp-CL / CHLORIDE ION / Chloride

Details:

Mass: 35.453 Da / Num. of mol.: 71 / Source method: obtained synthetically / Formula: Cl

#3: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 751 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: N

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION / Number of used crystals: 1

Sample preparation

• Crystal: Density Matthews: 2.7 ų/Da / Density % sol: 54.43 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 / Details: HEPES, PEG 8000, ethylene glycol

Data collection

• Diffraction: Mean temperature: 93 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1.00001 Å
• Detector: Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 6, 2017
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.00001 Å / Relative weight: 1
• Reflection: Resolution: 2.618→48.07 Å / Num. obs: 274707 / % possible obs: 98.45 % / Redundancy: 3.9 % / B_iso Wilson estimate: 55.5 Ų / CC_1/2: 0.993 / R_rim(I) all: 0.262 / Net I/σ(I): 6.11
• Reflection shell: Resolution: 2.618→2.77 Å / Mean I/σ(I) obs: 1.03 / Num. unique obs: 42471 / CC_1/2: 0.642 / R_rim(I) all: 0.156

Processing

Software

Name	Version	Classification
REFMAC	5.8.0253	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing
Coot		model building

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4FMG

4fmg

Resolution: 2.618→48.068 Å / Cor.coef. F_o:F_c: 0.91 / Cor.coef. F_o:F_c free: 0.875 / Cross valid method: FREE R-VALUE / ESU R: 0.962 / ESU R Free: 0.372
Details: Hydrogens have been added in their riding positions

	Rfactor	Num. reflection	% reflection
Rfree	0.3003	2748	1 %
Rwork	0.2698	-	-
all	0.27	-	-
obs	-	274706	98.534 %

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 50.781 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-3.737 Å2	-0 Å2	3.677 Å2
2-	-	6.363 Å2	-0 Å2
3-	-	-	-2.887 Å2

Refinement step

Cycle: LAST / Resolution: 2.618→48.068 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	58950	0	71	751	59772

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.013	60514
X-RAY DIFFRACTION	r_bond_other_d	0.037	0.017	51990
X-RAY DIFFRACTION	r_angle_refined_deg	1.373	1.649	82804
X-RAY DIFFRACTION	r_angle_other_deg	2.449	1.566	120763
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.14	5	7905
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.754	22.724	2702
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.229	15	8361
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.496	15	264
X-RAY DIFFRACTION	r_chiral_restr	0.055	0.2	8117
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	69510
X-RAY DIFFRACTION	r_gen_planes_other	0.009	0.02	12486
X-RAY DIFFRACTION	r_nbd_refined	0.195	0.2	10974
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.224	0.2	48951
X-RAY DIFFRACTION	r_nbtor_refined	0.163	0.2	29234
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.069	0.2	25388
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.133	0.2	1636
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.131	0.2	22
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.286	0.2	60
X-RAY DIFFRACTION	r_nbd_other	0.373	0.2	203
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.245	0.2	7
X-RAY DIFFRACTION	r_mcbond_it	3.217	5.694	31760
X-RAY DIFFRACTION	r_mcbond_other	3.217	5.694	31759
X-RAY DIFFRACTION	r_mcangle_it	5.07	8.532	39615
X-RAY DIFFRACTION	r_mcangle_other	5.07	8.532	39616
X-RAY DIFFRACTION	r_scbond_it	2.757	5.72	28754
X-RAY DIFFRACTION	r_scbond_other	2.757	5.72	28755
X-RAY DIFFRACTION	r_scangle_it	4.425	8.559	43188
X-RAY DIFFRACTION	r_scangle_other	4.425	8.559	43188
X-RAY DIFFRACTION	r_lrange_it	8.473	106.76	236425
X-RAY DIFFRACTION	r_lrange_other	8.472	106.771	236326
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.069	0.05	7565
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.066	0.05	7542
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.071	0.05	7549
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.057	0.05	7591
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.051	0.05	7621
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.057	0.05	7592
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.06	0.05	7541
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.059	0.05	7568
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.068	0.05	7451
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.053	0.05	7712
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.06	0.05	7590
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.062	0.05	7365
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.062	0.05	7247
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.058	0.05	7485
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.051	0.05	7588
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.068	0.05	7598
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.065	0.05	7491
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.066	0.05	7498
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.058	0.05	7531
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.061	0.05	7478
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.08	0.05	7069
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.073	0.05	7174
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.076	0.05	7359
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.058	0.05	7333
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.063	0.05	7299
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.055	0.05	7494
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.06	0.05	7304
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.064	0.05	7290
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.07	0.05	7238
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.062	0.05	7667
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.069	0.05	7690
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.066	0.05	7741
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.063	0.05	7708
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.051	0.05	7711
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.045	0.05	7671
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.055	0.05	7710
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.053	0.05	7608
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.055	0.05	7775
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.057	0.05	7749
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.05	0.05	7411
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.056	0.05	7410
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.056	0.05	7656
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.056	0.05	7531
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.074	0.05	7732
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.056	0.05	7603
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.066	0.05	7591
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.061	0.05	7686
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.069	0.05	7488
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.069	0.05	7216
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.077	0.05	7303
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.078	0.05	7492
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.048	0.05	7442
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.075	0.05	7260
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.061	0.05	7550
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.072	0.05	7224
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.061	0.05	7313
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.061	0.05	7322
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.061	0.05	7726
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.068	0.05	7676
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.058	0.05	7690
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.057	0.05	7680
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.046	0.05	7721
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.054	0.05	7710
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.056	0.05	7635
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.055	0.05	7761
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.061	0.05	7714
X-RAY DIFFRACTION	r_ncsr_local_group_67	0.044	0.05	7502
X-RAY DIFFRACTION	r_ncsr_local_group_68	0.056	0.05	7396
X-RAY DIFFRACTION	r_ncsr_local_group_69	0.057	0.05	7640
X-RAY DIFFRACTION	r_ncsr_local_group_70	0.053	0.05	7578
X-RAY DIFFRACTION	r_ncsr_local_group_71	0.076	0.05	7677
X-RAY DIFFRACTION	r_ncsr_local_group_72	0.05	0.05	7678
X-RAY DIFFRACTION	r_ncsr_local_group_73	0.065	0.05	7629
X-RAY DIFFRACTION	r_ncsr_local_group_74	0.067	0.05	7626
X-RAY DIFFRACTION	r_ncsr_local_group_75	0.062	0.05	7570
X-RAY DIFFRACTION	r_ncsr_local_group_76	0.07	0.05	7238
X-RAY DIFFRACTION	r_ncsr_local_group_77	0.073	0.05	7365
X-RAY DIFFRACTION	r_ncsr_local_group_78	0.079	0.05	7437
X-RAY DIFFRACTION	r_ncsr_local_group_79	0.04	0.05	7511
X-RAY DIFFRACTION	r_ncsr_local_group_80	0.066	0.05	7338
X-RAY DIFFRACTION	r_ncsr_local_group_81	0.069	0.05	7483
X-RAY DIFFRACTION	r_ncsr_local_group_82	0.054	0.05	7459
X-RAY DIFFRACTION	r_ncsr_local_group_83	0.061	0.05	7324
X-RAY DIFFRACTION	r_ncsr_local_group_84	0.06	0.05	7371
X-RAY DIFFRACTION	r_ncsr_local_group_85	0.065	0.05	7702
X-RAY DIFFRACTION	r_ncsr_local_group_86	0.064	0.05	7691
X-RAY DIFFRACTION	r_ncsr_local_group_87	0.055	0.05	7668
X-RAY DIFFRACTION	r_ncsr_local_group_88	0.047	0.05	7748
X-RAY DIFFRACTION	r_ncsr_local_group_89	0.053	0.05	7781
X-RAY DIFFRACTION	r_ncsr_local_group_90	0.052	0.05	7662
X-RAY DIFFRACTION	r_ncsr_local_group_91	0.059	0.05	7791
X-RAY DIFFRACTION	r_ncsr_local_group_92	0.064	0.05	7689
X-RAY DIFFRACTION	r_ncsr_local_group_93	0.052	0.05	7451
X-RAY DIFFRACTION	r_ncsr_local_group_94	0.045	0.05	7501
X-RAY DIFFRACTION	r_ncsr_local_group_95	0.061	0.05	7635
X-RAY DIFFRACTION	r_ncsr_local_group_96	0.057	0.05	7584
X-RAY DIFFRACTION	r_ncsr_local_group_97	0.075	0.05	7689
X-RAY DIFFRACTION	r_ncsr_local_group_98	0.057	0.05	7674
X-RAY DIFFRACTION	r_ncsr_local_group_99	0.056	0.05	7661
X-RAY DIFFRACTION	r_ncsr_local_group_100	0.065	0.05	7641
X-RAY DIFFRACTION	r_ncsr_local_group_101	0.073	0.05	7526
X-RAY DIFFRACTION	r_ncsr_local_group_102	0.078	0.05	7204
X-RAY DIFFRACTION	r_ncsr_local_group_103	0.069	0.05	7317
X-RAY DIFFRACTION	r_ncsr_local_group_104	0.069	0.05	7523
X-RAY DIFFRACTION	r_ncsr_local_group_105	0.047	0.05	7500
X-RAY DIFFRACTION	r_ncsr_local_group_106	0.077	0.05	7266
X-RAY DIFFRACTION	r_ncsr_local_group_107	0.061	0.05	7519
X-RAY DIFFRACTION	r_ncsr_local_group_108	0.065	0.05	7421
X-RAY DIFFRACTION	r_ncsr_local_group_109	0.059	0.05	7413
X-RAY DIFFRACTION	r_ncsr_local_group_110	0.074	0.05	7310
X-RAY DIFFRACTION	r_ncsr_local_group_111	0.059	0.05	7753
X-RAY DIFFRACTION	r_ncsr_local_group_112	0.052	0.05	7733
X-RAY DIFFRACTION	r_ncsr_local_group_113	0.046	0.05	7738
X-RAY DIFFRACTION	r_ncsr_local_group_114	0.048	0.05	7775
X-RAY DIFFRACTION	r_ncsr_local_group_115	0.064	0.05	7606
X-RAY DIFFRACTION	r_ncsr_local_group_116	0.056	0.05	7802
X-RAY DIFFRACTION	r_ncsr_local_group_117	0.061	0.05	7729
X-RAY DIFFRACTION	r_ncsr_local_group_118	0.06	0.05	7418
X-RAY DIFFRACTION	r_ncsr_local_group_119	0.061	0.05	7428
X-RAY DIFFRACTION	r_ncsr_local_group_120	0.047	0.05	7779
X-RAY DIFFRACTION	r_ncsr_local_group_121	0.056	0.05	7514
X-RAY DIFFRACTION	r_ncsr_local_group_122	0.073	0.05	7719
X-RAY DIFFRACTION	r_ncsr_local_group_123	0.058	0.05	7654
X-RAY DIFFRACTION	r_ncsr_local_group_124	0.051	0.05	7744
X-RAY DIFFRACTION	r_ncsr_local_group_125	0.051	0.05	7766
X-RAY DIFFRACTION	r_ncsr_local_group_126	0.063	0.05	7503
X-RAY DIFFRACTION	r_ncsr_local_group_127	0.076	0.05	7177
X-RAY DIFFRACTION	r_ncsr_local_group_128	0.075	0.05	7430
X-RAY DIFFRACTION	r_ncsr_local_group_129	0.071	0.05	7569
X-RAY DIFFRACTION	r_ncsr_local_group_130	0.049	0.05	7462
X-RAY DIFFRACTION	r_ncsr_local_group_131	0.064	0.05	7292
X-RAY DIFFRACTION	r_ncsr_local_group_132	0.068	0.05	7549
X-RAY DIFFRACTION	r_ncsr_local_group_133	0.059	0.05	7359
X-RAY DIFFRACTION	r_ncsr_local_group_134	0.051	0.05	7427
X-RAY DIFFRACTION	r_ncsr_local_group_135	0.061	0.05	7361
X-RAY DIFFRACTION	r_ncsr_local_group_136	0.044	0.05	7754
X-RAY DIFFRACTION	r_ncsr_local_group_137	0.049	0.05	7657
X-RAY DIFFRACTION	r_ncsr_local_group_138	0.047	0.05	7727
X-RAY DIFFRACTION	r_ncsr_local_group_139	0.055	0.05	7566
X-RAY DIFFRACTION	r_ncsr_local_group_140	0.03	0.05	7846
X-RAY DIFFRACTION	r_ncsr_local_group_141	0.055	0.05	7724
X-RAY DIFFRACTION	r_ncsr_local_group_142	0.062	0.05	7373
X-RAY DIFFRACTION	r_ncsr_local_group_143	0.058	0.05	7407
X-RAY DIFFRACTION	r_ncsr_local_group_144	0.051	0.05	7670
X-RAY DIFFRACTION	r_ncsr_local_group_145	0.042	0.05	7576
X-RAY DIFFRACTION	r_ncsr_local_group_146	0.068	0.05	7723
X-RAY DIFFRACTION	r_ncsr_local_group_147	0.057	0.05	7608
X-RAY DIFFRACTION	r_ncsr_local_group_148	0.055	0.05	7654
X-RAY DIFFRACTION	r_ncsr_local_group_149	0.054	0.05	7718
X-RAY DIFFRACTION	r_ncsr_local_group_150	0.062	0.05	7531
X-RAY DIFFRACTION	r_ncsr_local_group_151	0.068	0.05	7167
X-RAY DIFFRACTION	r_ncsr_local_group_152	0.067	0.05	7360
X-RAY DIFFRACTION	r_ncsr_local_group_153	0.073	0.05	7499
X-RAY DIFFRACTION	r_ncsr_local_group_154	0.044	0.05	7440
X-RAY DIFFRACTION	r_ncsr_local_group_155	0.068	0.05	7302
X-RAY DIFFRACTION	r_ncsr_local_group_156	0.056	0.05	7589
X-RAY DIFFRACTION	r_ncsr_local_group_157	0.06	0.05	7246
X-RAY DIFFRACTION	r_ncsr_local_group_158	0.053	0.05	7342
X-RAY DIFFRACTION	r_ncsr_local_group_159	0.064	0.05	7244
X-RAY DIFFRACTION	r_ncsr_local_group_160	0.028	0.05	7679
X-RAY DIFFRACTION	r_ncsr_local_group_161	0.026	0.05	7735
X-RAY DIFFRACTION	r_ncsr_local_group_162	0.045	0.05	7575
X-RAY DIFFRACTION	r_ncsr_local_group_163	0.04	0.05	7824
X-RAY DIFFRACTION	r_ncsr_local_group_164	0.046	0.05	7760
X-RAY DIFFRACTION	r_ncsr_local_group_165	0.047	0.05	7354
X-RAY DIFFRACTION	r_ncsr_local_group_166	0.048	0.05	7441
X-RAY DIFFRACTION	r_ncsr_local_group_167	0.038	0.05	7649
X-RAY DIFFRACTION	r_ncsr_local_group_168	0.046	0.05	7558
X-RAY DIFFRACTION	r_ncsr_local_group_169	0.065	0.05	7773
X-RAY DIFFRACTION	r_ncsr_local_group_170	0.042	0.05	7606
X-RAY DIFFRACTION	r_ncsr_local_group_171	0.055	0.05	7704
X-RAY DIFFRACTION	r_ncsr_local_group_172	0.047	0.05	7708
X-RAY DIFFRACTION	r_ncsr_local_group_173	0.063	0.05	7494
X-RAY DIFFRACTION	r_ncsr_local_group_174	0.062	0.05	7198
X-RAY DIFFRACTION	r_ncsr_local_group_175	0.066	0.05	7391
X-RAY DIFFRACTION	r_ncsr_local_group_176	0.063	0.05	7546
X-RAY DIFFRACTION	r_ncsr_local_group_177	0.025	0.05	7462
X-RAY DIFFRACTION	r_ncsr_local_group_178	0.063	0.05	7314
X-RAY DIFFRACTION	r_ncsr_local_group_179	0.05	0.05	7626
X-RAY DIFFRACTION	r_ncsr_local_group_180	0.051	0.05	7286
X-RAY DIFFRACTION	r_ncsr_local_group_181	0.048	0.05	7298
X-RAY DIFFRACTION	r_ncsr_local_group_182	0.054	0.05	7277
X-RAY DIFFRACTION	r_ncsr_local_group_183	0.024	0.05	7765
X-RAY DIFFRACTION	r_ncsr_local_group_184	0.04	0.05	7684
X-RAY DIFFRACTION	r_ncsr_local_group_185	0.042	0.05	7752
X-RAY DIFFRACTION	r_ncsr_local_group_186	0.045	0.05	7681
X-RAY DIFFRACTION	r_ncsr_local_group_187	0.042	0.05	7494
X-RAY DIFFRACTION	r_ncsr_local_group_188	0.037	0.05	7431
X-RAY DIFFRACTION	r_ncsr_local_group_189	0.033	0.05	7658
X-RAY DIFFRACTION	r_ncsr_local_group_190	0.049	0.05	7526
X-RAY DIFFRACTION	r_ncsr_local_group_191	0.063	0.05	7690
X-RAY DIFFRACTION	r_ncsr_local_group_192	0.044	0.05	7724
X-RAY DIFFRACTION	r_ncsr_local_group_193	0.046	0.05	7614
X-RAY DIFFRACTION	r_ncsr_local_group_194	0.042	0.05	7636
X-RAY DIFFRACTION	r_ncsr_local_group_195	0.058	0.05	7535
X-RAY DIFFRACTION	r_ncsr_local_group_196	0.062	0.05	7235
X-RAY DIFFRACTION	r_ncsr_local_group_197	0.06	0.05	7359
X-RAY DIFFRACTION	r_ncsr_local_group_198	0.059	0.05	7514
X-RAY DIFFRACTION	r_ncsr_local_group_199	0.027	0.05	7533
X-RAY DIFFRACTION	r_ncsr_local_group_200	0.068	0.05	7245
X-RAY DIFFRACTION	r_ncsr_local_group_201	0.055	0.05	7501
X-RAY DIFFRACTION	r_ncsr_local_group_202	0.05	0.05	7395
X-RAY DIFFRACTION	r_ncsr_local_group_203	0.044	0.05	7378
X-RAY DIFFRACTION	r_ncsr_local_group_204	0.048	0.05	7359
X-RAY DIFFRACTION	r_ncsr_local_group_205	0.047	0.05	7695
X-RAY DIFFRACTION	r_ncsr_local_group_206	0.038	0.05	7900
X-RAY DIFFRACTION	r_ncsr_local_group_207	0.044	0.05	7759
X-RAY DIFFRACTION	r_ncsr_local_group_208	0.046	0.05	7493
X-RAY DIFFRACTION	r_ncsr_local_group_209	0.044	0.05	7582
X-RAY DIFFRACTION	r_ncsr_local_group_210	0.038	0.05	7715
X-RAY DIFFRACTION	r_ncsr_local_group_211	0.045	0.05	7598
X-RAY DIFFRACTION	r_ncsr_local_group_212	0.064	0.05	7774
X-RAY DIFFRACTION	r_ncsr_local_group_213	0.04	0.05	7680
X-RAY DIFFRACTION	r_ncsr_local_group_214	0.049	0.05	7726
X-RAY DIFFRACTION	r_ncsr_local_group_215	0.043	0.05	7704
X-RAY DIFFRACTION	r_ncsr_local_group_216	0.061	0.05	7562
X-RAY DIFFRACTION	r_ncsr_local_group_217	0.065	0.05	7225
X-RAY DIFFRACTION	r_ncsr_local_group_218	0.063	0.05	7389
X-RAY DIFFRACTION	r_ncsr_local_group_219	0.066	0.05	7579
X-RAY DIFFRACTION	r_ncsr_local_group_220	0.029	0.05	7504
X-RAY DIFFRACTION	r_ncsr_local_group_221	0.064	0.05	7282
X-RAY DIFFRACTION	r_ncsr_local_group_222	0.053	0.05	7607
X-RAY DIFFRACTION	r_ncsr_local_group_223	0.053	0.05	7392
X-RAY DIFFRACTION	r_ncsr_local_group_224	0.05	0.05	7425
X-RAY DIFFRACTION	r_ncsr_local_group_225	0.055	0.05	7332
X-RAY DIFFRACTION	r_ncsr_local_group_226	0.057	0.05	7684
X-RAY DIFFRACTION	r_ncsr_local_group_227	0.053	0.05	7610
X-RAY DIFFRACTION	r_ncsr_local_group_228	0.052	0.05	7399
X-RAY DIFFRACTION	r_ncsr_local_group_229	0.037	0.05	7409
X-RAY DIFFRACTION	r_ncsr_local_group_230	0.049	0.05	7569
X-RAY DIFFRACTION	r_ncsr_local_group_231	0.054	0.05	7511
X-RAY DIFFRACTION	r_ncsr_local_group_232	0.066	0.05	7602
X-RAY DIFFRACTION	r_ncsr_local_group_233	0.042	0.05	7645
X-RAY DIFFRACTION	r_ncsr_local_group_234	0.055	0.05	7537
X-RAY DIFFRACTION	r_ncsr_local_group_235	0.06	0.05	7561
X-RAY DIFFRACTION	r_ncsr_local_group_236	0.06	0.05	7481
X-RAY DIFFRACTION	r_ncsr_local_group_237	0.065	0.05	7180
X-RAY DIFFRACTION	r_ncsr_local_group_238	0.065	0.05	7225
X-RAY DIFFRACTION	r_ncsr_local_group_239	0.062	0.05	7446
X-RAY DIFFRACTION	r_ncsr_local_group_240	0.04	0.05	7528
X-RAY DIFFRACTION	r_ncsr_local_group_241	0.079	0.05	7192
X-RAY DIFFRACTION	r_ncsr_local_group_242	0.059	0.05	7455
X-RAY DIFFRACTION	r_ncsr_local_group_243	0.058	0.05	7374
X-RAY DIFFRACTION	r_ncsr_local_group_244	0.059	0.05	7326
X-RAY DIFFRACTION	r_ncsr_local_group_245	0.057	0.05	7315
X-RAY DIFFRACTION	r_ncsr_local_group_246	0.051	0.05	7822
X-RAY DIFFRACTION	r_ncsr_local_group_247	0.053	0.05	7441
X-RAY DIFFRACTION	r_ncsr_local_group_248	0.052	0.05	7519
X-RAY DIFFRACTION	r_ncsr_local_group_249	0.048	0.05	7717
X-RAY DIFFRACTION	r_ncsr_local_group_250	0.031	0.05	7703
X-RAY DIFFRACTION	r_ncsr_local_group_251	0.066	0.05	7808
X-RAY DIFFRACTION	r_ncsr_local_group_252	0.053	0.05	7661
X-RAY DIFFRACTION	r_ncsr_local_group_253	0.056	0.05	7726
X-RAY DIFFRACTION	r_ncsr_local_group_254	0.053	0.05	7729
X-RAY DIFFRACTION	r_ncsr_local_group_255	0.058	0.05	7612
X-RAY DIFFRACTION	r_ncsr_local_group_256	0.069	0.05	7231
X-RAY DIFFRACTION	r_ncsr_local_group_257	0.069	0.05	7377
X-RAY DIFFRACTION	r_ncsr_local_group_258	0.07	0.05	7601
X-RAY DIFFRACTION	r_ncsr_local_group_259	0.041	0.05	7490
X-RAY DIFFRACTION	r_ncsr_local_group_260	0.063	0.05	7337
X-RAY DIFFRACTION	r_ncsr_local_group_261	0.058	0.05	7676
X-RAY DIFFRACTION	r_ncsr_local_group_262	0.056	0.05	7362
X-RAY DIFFRACTION	r_ncsr_local_group_263	0.05	0.05	7418
X-RAY DIFFRACTION	r_ncsr_local_group_264	0.069	0.05	7315
X-RAY DIFFRACTION	r_ncsr_local_group_265	0.05	0.05	7466
X-RAY DIFFRACTION	r_ncsr_local_group_266	0.052	0.05	7437
X-RAY DIFFRACTION	r_ncsr_local_group_267	0.051	0.05	7666
X-RAY DIFFRACTION	r_ncsr_local_group_268	0.058	0.05	7532
X-RAY DIFFRACTION	r_ncsr_local_group_269	0.066	0.05	7767
X-RAY DIFFRACTION	r_ncsr_local_group_270	0.055	0.05	7596
X-RAY DIFFRACTION	r_ncsr_local_group_271	0.055	0.05	7700
X-RAY DIFFRACTION	r_ncsr_local_group_272	0.056	0.05	7705
X-RAY DIFFRACTION	r_ncsr_local_group_273	0.067	0.05	7518
X-RAY DIFFRACTION	r_ncsr_local_group_274	0.071	0.05	7195
X-RAY DIFFRACTION	r_ncsr_local_group_275	0.074	0.05	7369
X-RAY DIFFRACTION	r_ncsr_local_group_276	0.074	0.05	7552
X-RAY DIFFRACTION	r_ncsr_local_group_277	0.047	0.05	7437
X-RAY DIFFRACTION	r_ncsr_local_group_278	0.061	0.05	7285
X-RAY DIFFRACTION	r_ncsr_local_group_279	0.055	0.05	7625
X-RAY DIFFRACTION	r_ncsr_local_group_280	0.06	0.05	7352
X-RAY DIFFRACTION	r_ncsr_local_group_281	0.062	0.05	7304
X-RAY DIFFRACTION	r_ncsr_local_group_282	0.063	0.05	7305
X-RAY DIFFRACTION	r_ncsr_local_group_283	0.048	0.05	7231
X-RAY DIFFRACTION	r_ncsr_local_group_284	0.05	0.05	7375
X-RAY DIFFRACTION	r_ncsr_local_group_285	0.048	0.05	7381
X-RAY DIFFRACTION	r_ncsr_local_group_286	0.061	0.05	7444
X-RAY DIFFRACTION	r_ncsr_local_group_287	0.046	0.05	7439
X-RAY DIFFRACTION	r_ncsr_local_group_288	0.058	0.05	7358
X-RAY DIFFRACTION	r_ncsr_local_group_289	0.057	0.05	7368
X-RAY DIFFRACTION	r_ncsr_local_group_290	0.062	0.05	7374
X-RAY DIFFRACTION	r_ncsr_local_group_291	0.064	0.05	7015
X-RAY DIFFRACTION	r_ncsr_local_group_292	0.055	0.05	7145
X-RAY DIFFRACTION	r_ncsr_local_group_293	0.072	0.05	7274
X-RAY DIFFRACTION	r_ncsr_local_group_294	0.039	0.05	7314
X-RAY DIFFRACTION	r_ncsr_local_group_295	0.065	0.05	7129
X-RAY DIFFRACTION	r_ncsr_local_group_296	0.052	0.05	7276
X-RAY DIFFRACTION	r_ncsr_local_group_297	0.059	0.05	7326
X-RAY DIFFRACTION	r_ncsr_local_group_298	0.056	0.05	7223
X-RAY DIFFRACTION	r_ncsr_local_group_299	0.06	0.05	7162
X-RAY DIFFRACTION	r_ncsr_local_group_300	0.05	0.05	7461
X-RAY DIFFRACTION	r_ncsr_local_group_301	0.056	0.05	7275
X-RAY DIFFRACTION	r_ncsr_local_group_302	0.069	0.05	7421
X-RAY DIFFRACTION	r_ncsr_local_group_303	0.047	0.05	7417
X-RAY DIFFRACTION	r_ncsr_local_group_304	0.052	0.05	7500
X-RAY DIFFRACTION	r_ncsr_local_group_305	0.06	0.05	7398
X-RAY DIFFRACTION	r_ncsr_local_group_306	0.063	0.05	7304
X-RAY DIFFRACTION	r_ncsr_local_group_307	0.061	0.05	7037
X-RAY DIFFRACTION	r_ncsr_local_group_308	0.064	0.05	7150
X-RAY DIFFRACTION	r_ncsr_local_group_309	0.054	0.05	7365
X-RAY DIFFRACTION	r_ncsr_local_group_310	0.037	0.05	7285
X-RAY DIFFRACTION	r_ncsr_local_group_311	0.071	0.05	7000
X-RAY DIFFRACTION	r_ncsr_local_group_312	0.053	0.05	7350
X-RAY DIFFRACTION	r_ncsr_local_group_313	0.052	0.05	7123
X-RAY DIFFRACTION	r_ncsr_local_group_314	0.048	0.05	7198
X-RAY DIFFRACTION	r_ncsr_local_group_315	0.051	0.05	7137
X-RAY DIFFRACTION	r_ncsr_local_group_316	0.049	0.05	7448
X-RAY DIFFRACTION	r_ncsr_local_group_317	0.069	0.05	7677
X-RAY DIFFRACTION	r_ncsr_local_group_318	0.051	0.05	7592
X-RAY DIFFRACTION	r_ncsr_local_group_319	0.055	0.05	7608
X-RAY DIFFRACTION	r_ncsr_local_group_320	0.052	0.05	7645
X-RAY DIFFRACTION	r_ncsr_local_group_321	0.061	0.05	7439
X-RAY DIFFRACTION	r_ncsr_local_group_322	0.067	0.05	7117
X-RAY DIFFRACTION	r_ncsr_local_group_323	0.065	0.05	7330
X-RAY DIFFRACTION	r_ncsr_local_group_324	0.065	0.05	7488
X-RAY DIFFRACTION	r_ncsr_local_group_325	0.037	0.05	7409
X-RAY DIFFRACTION	r_ncsr_local_group_326	0.071	0.05	7161
X-RAY DIFFRACTION	r_ncsr_local_group_327	0.06	0.05	7479
X-RAY DIFFRACTION	r_ncsr_local_group_328	0.051	0.05	7232
X-RAY DIFFRACTION	r_ncsr_local_group_329	0.046	0.05	7317
X-RAY DIFFRACTION	r_ncsr_local_group_330	0.054	0.05	7246
X-RAY DIFFRACTION	r_ncsr_local_group_331	0.065	0.05	7552
X-RAY DIFFRACTION	r_ncsr_local_group_332	0.051	0.05	7478
X-RAY DIFFRACTION	r_ncsr_local_group_333	0.059	0.05	7459
X-RAY DIFFRACTION	r_ncsr_local_group_334	0.056	0.05	7490
X-RAY DIFFRACTION	r_ncsr_local_group_335	0.058	0.05	7476
X-RAY DIFFRACTION	r_ncsr_local_group_336	0.069	0.05	7118
X-RAY DIFFRACTION	r_ncsr_local_group_337	0.064	0.05	7189
X-RAY DIFFRACTION	r_ncsr_local_group_338	0.07	0.05	7362
X-RAY DIFFRACTION	r_ncsr_local_group_339	0.04	0.05	7364
X-RAY DIFFRACTION	r_ncsr_local_group_340	0.059	0.05	7287
X-RAY DIFFRACTION	r_ncsr_local_group_341	0.058	0.05	7425
X-RAY DIFFRACTION	r_ncsr_local_group_342	0.055	0.05	7348
X-RAY DIFFRACTION	r_ncsr_local_group_343	0.056	0.05	7279
X-RAY DIFFRACTION	r_ncsr_local_group_344	0.066	0.05	7174
X-RAY DIFFRACTION	r_ncsr_local_group_345	0.069	0.05	7615
X-RAY DIFFRACTION	r_ncsr_local_group_346	0.078	0.05	7624
X-RAY DIFFRACTION	r_ncsr_local_group_347	0.066	0.05	7745
X-RAY DIFFRACTION	r_ncsr_local_group_348	0.067	0.05	7552
X-RAY DIFFRACTION	r_ncsr_local_group_349	0.077	0.05	7232
X-RAY DIFFRACTION	r_ncsr_local_group_350	0.082	0.05	7338
X-RAY DIFFRACTION	r_ncsr_local_group_351	0.079	0.05	7538
X-RAY DIFFRACTION	r_ncsr_local_group_352	0.061	0.05	7457
X-RAY DIFFRACTION	r_ncsr_local_group_353	0.07	0.05	7322
X-RAY DIFFRACTION	r_ncsr_local_group_354	0.059	0.05	7693
X-RAY DIFFRACTION	r_ncsr_local_group_355	0.075	0.05	7294
X-RAY DIFFRACTION	r_ncsr_local_group_356	0.069	0.05	7336
X-RAY DIFFRACTION	r_ncsr_local_group_357	0.078	0.05	7270
X-RAY DIFFRACTION	r_ncsr_local_group_358	0.057	0.05	7557
X-RAY DIFFRACTION	r_ncsr_local_group_359	0.051	0.05	7588
X-RAY DIFFRACTION	r_ncsr_local_group_360	0.067	0.05	7447
X-RAY DIFFRACTION	r_ncsr_local_group_361	0.062	0.05	7167
X-RAY DIFFRACTION	r_ncsr_local_group_362	0.063	0.05	7282
X-RAY DIFFRACTION	r_ncsr_local_group_363	0.068	0.05	7429
X-RAY DIFFRACTION	r_ncsr_local_group_364	0.036	0.05	7517
X-RAY DIFFRACTION	r_ncsr_local_group_365	0.071	0.05	7236
X-RAY DIFFRACTION	r_ncsr_local_group_366	0.054	0.05	7460
X-RAY DIFFRACTION	r_ncsr_local_group_367	0.053	0.05	7407
X-RAY DIFFRACTION	r_ncsr_local_group_368	0.057	0.05	7329
X-RAY DIFFRACTION	r_ncsr_local_group_369	0.056	0.05	7290
X-RAY DIFFRACTION	r_ncsr_local_group_370	0.058	0.05	7705
X-RAY DIFFRACTION	r_ncsr_local_group_371	0.071	0.05	7473
X-RAY DIFFRACTION	r_ncsr_local_group_372	0.076	0.05	7101
X-RAY DIFFRACTION	r_ncsr_local_group_373	0.073	0.05	7356
X-RAY DIFFRACTION	r_ncsr_local_group_374	0.066	0.05	7567
X-RAY DIFFRACTION	r_ncsr_local_group_375	0.044	0.05	7403
X-RAY DIFFRACTION	r_ncsr_local_group_376	0.074	0.05	7241
X-RAY DIFFRACTION	r_ncsr_local_group_377	0.057	0.05	7550
X-RAY DIFFRACTION	r_ncsr_local_group_378	0.056	0.05	7313
X-RAY DIFFRACTION	r_ncsr_local_group_379	0.056	0.05	7380
X-RAY DIFFRACTION	r_ncsr_local_group_380	0.061	0.05	7328
X-RAY DIFFRACTION	r_ncsr_local_group_381	0.065	0.05	7438
X-RAY DIFFRACTION	r_ncsr_local_group_382	0.074	0.05	7187
X-RAY DIFFRACTION	r_ncsr_local_group_383	0.073	0.05	7318
X-RAY DIFFRACTION	r_ncsr_local_group_384	0.077	0.05	7484
X-RAY DIFFRACTION	r_ncsr_local_group_385	0.043	0.05	7422
X-RAY DIFFRACTION	r_ncsr_local_group_386	0.068	0.05	7223
X-RAY DIFFRACTION	r_ncsr_local_group_387	0.064	0.05	7574
X-RAY DIFFRACTION	r_ncsr_local_group_388	0.064	0.05	7221
X-RAY DIFFRACTION	r_ncsr_local_group_389	0.06	0.05	7321
X-RAY DIFFRACTION	r_ncsr_local_group_390	0.062	0.05	7280
X-RAY DIFFRACTION	r_ncsr_local_group_391	0.071	0.05	7112
X-RAY DIFFRACTION	r_ncsr_local_group_392	0.079	0.05	7142
X-RAY DIFFRACTION	r_ncsr_local_group_393	0.074	0.05	7371
X-RAY DIFFRACTION	r_ncsr_local_group_394	0.06	0.05	7321
X-RAY DIFFRACTION	r_ncsr_local_group_395	0.07	0.05	7278
X-RAY DIFFRACTION	r_ncsr_local_group_396	0.072	0.05	7371
X-RAY DIFFRACTION	r_ncsr_local_group_397	0.061	0.05	7342
X-RAY DIFFRACTION	r_ncsr_local_group_398	0.063	0.05	7303
X-RAY DIFFRACTION	r_ncsr_local_group_399	0.068	0.05	7271
X-RAY DIFFRACTION	r_ncsr_local_group_400	0.077	0.05	7019
X-RAY DIFFRACTION	r_ncsr_local_group_401	0.078	0.05	7032
X-RAY DIFFRACTION	r_ncsr_local_group_402	0.057	0.05	7053
X-RAY DIFFRACTION	r_ncsr_local_group_403	0.077	0.05	6900
X-RAY DIFFRACTION	r_ncsr_local_group_404	0.068	0.05	7061
X-RAY DIFFRACTION	r_ncsr_local_group_405	0.073	0.05	6972
X-RAY DIFFRACTION	r_ncsr_local_group_406	0.072	0.05	6881
X-RAY DIFFRACTION	r_ncsr_local_group_407	0.071	0.05	6987
X-RAY DIFFRACTION	r_ncsr_local_group_408	0.073	0.05	7228
X-RAY DIFFRACTION	r_ncsr_local_group_409	0.059	0.05	7188
X-RAY DIFFRACTION	r_ncsr_local_group_410	0.074	0.05	6962
X-RAY DIFFRACTION	r_ncsr_local_group_411	0.063	0.05	7238
X-RAY DIFFRACTION	r_ncsr_local_group_412	0.065	0.05	7044
X-RAY DIFFRACTION	r_ncsr_local_group_413	0.063	0.05	6961
X-RAY DIFFRACTION	r_ncsr_local_group_414	0.066	0.05	7082
X-RAY DIFFRACTION	r_ncsr_local_group_415	0.059	0.05	7298
X-RAY DIFFRACTION	r_ncsr_local_group_416	0.085	0.05	7087
X-RAY DIFFRACTION	r_ncsr_local_group_417	0.071	0.05	7384
X-RAY DIFFRACTION	r_ncsr_local_group_418	0.069	0.05	7191
X-RAY DIFFRACTION	r_ncsr_local_group_419	0.065	0.05	7260
X-RAY DIFFRACTION	r_ncsr_local_group_420	0.07	0.05	7183
X-RAY DIFFRACTION	r_ncsr_local_group_421	0.07	0.05	7131
X-RAY DIFFRACTION	r_ncsr_local_group_422	0.048	0.05	7327
X-RAY DIFFRACTION	r_ncsr_local_group_423	0.048	0.05	7249
X-RAY DIFFRACTION	r_ncsr_local_group_424	0.046	0.05	7199
X-RAY DIFFRACTION	r_ncsr_local_group_425	0.052	0.05	7202
X-RAY DIFFRACTION	r_ncsr_local_group_426	0.063	0.05	7243
X-RAY DIFFRACTION	r_ncsr_local_group_427	0.066	0.05	7170
X-RAY DIFFRACTION	r_ncsr_local_group_428	0.07	0.05	7081
X-RAY DIFFRACTION	r_ncsr_local_group_429	0.076	0.05	7004
X-RAY DIFFRACTION	r_ncsr_local_group_430	0.062	0.05	7188
X-RAY DIFFRACTION	r_ncsr_local_group_431	0.061	0.05	7221
X-RAY DIFFRACTION	r_ncsr_local_group_432	0.064	0.05	7147
X-RAY DIFFRACTION	r_ncsr_local_group_433	0.065	0.05	7176
X-RAY DIFFRACTION	r_ncsr_local_group_434	0.053	0.05	7180
X-RAY DIFFRACTION	r_ncsr_local_group_435	0.064	0.05	7110

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Rfactor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WRfactor Rwork
2.618-2.686	0.455	195	0.464	19227	0.464	20498	0.225	0.237	94.7507	0.457
2.686-2.759	0.45	196	0.426	19463	0.426	19842	0.39	0.406	99.0777	0.412
2.759-2.839	0.437	192	0.397	19019	0.397	19377	0.467	0.504	99.1433	0.379
2.839-2.926	0.349	187	0.379	18447	0.379	18813	0.599	0.603	99.0485	0.357
2.926-3.022	0.377	181	0.353	17954	0.353	18335	0.647	0.67	98.9092	0.329
3.022-3.127	0.351	175	0.314	17327	0.315	17626	0.721	0.736	99.2965	0.287
3.127-3.245	0.317	170	0.283	16811	0.283	17105	0.791	0.824	99.2751	0.256
3.245-3.377	0.309	163	0.273	16193	0.273	16447	0.82	0.841	99.4467	0.249
3.377-3.526	0.277	158	0.254	15573	0.254	15802	0.857	0.873	99.5507	0.231
3.526-3.697	0.254	150	0.241	14848	0.241	15085	0.899	0.893	99.4233	0.219
3.697-3.896	0.256	143	0.232	14143	0.232	14368	0.901	0.905	99.4293	0.209
3.896-4.131	0.235	135	0.213	13367	0.213	13620	0.91	0.924	99.1336	0.193
4.131-4.414	0.23	126	0.193	12556	0.193	12836	0.933	0.941	98.8002	0.177
4.414-4.764	0.275	117	0.21	11559	0.21	11977	0.898	0.926	97.4868	0.19
4.764-5.213	0.294	101	0.224	9995	0.225	11007	0.896	0.92	91.7234	0.204
5.213-5.82	0.292	100	0.239	9867	0.24	9998	0.899	0.921	99.6899	0.219
5.82-6.704	0.288	88	0.255	8765	0.255	8880	0.907	0.917	99.6959	0.237
6.704-8.171	0.228	76	0.248	7497	0.248	7605	0.923	0.922	99.5792	0.241
8.171-11.393	0.322	59	0.259	5880	0.259	5962	0.889	0.921	99.6142	0.263
11.393-48.068	0.368	36	0.338	3468	0.338	3552	0.851	0.887	98.6487	0.361