PDB-6r4v: Crystal structure of human geranylgeranyl diphosphate synthase bo...

ID or keywords:

Entry

Database: PDB / ID: 6r4v

Title

Crystal structure of human geranylgeranyl diphosphate synthase bound to ibandronate

Components

Geranylgeranyl pyrophosphate synthase

Keywords

TRANSFERASE /

Bisphosphonate /

ibandronate /

geranylgeranyl diphosphate /

prenyltransferase

Function / homology

Function and homology information

isoprenoid metabolic process / geranylgeranyl diphosphate biosynthetic process / geranylgeranyl diphosphate synthase /

farnesyltranstransferase activity /

Transferases; Transferring alkyl or aryl groups, other than methyl groups / geranyl diphosphate biosynthetic process /

dimethylallyltranstransferase / farnesyl diphosphate biosynthetic process / (2E,6E)-farnesyl diphosphate synthase /

geranyltranstransferase activity ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.202 Å

Authors

Lisnyansky, M. / Giladi, M. / Haitin, Y.

Funding support

Israel,

Germany, 4items

Organization	Grant number	Country
Israel Science Foundation	1775/12 and 1721/16	Israel
German Research Foundation	I-2425-418.13/2016	Germany
Other private	Shtacher Foundation	Israel
Other private	Israel Cancer Research Foundation Grant 01214	Israel

Citation

Journal: Mol.Pharmacol. / Year: 2019
Title: Metal Coordination Is Crucial for Geranylgeranyl Diphosphate Synthase-Bisphosphonate Interactions: A Crystallographic and Computational Analysis.
Authors: Lisnyansky, M. / Yariv, E. / Segal, O. / Marom, M. / Loewenstein, A. / Ben-Tal, N. / Giladi, M. / Haitin, Y.

History

Deposition	Mar 24, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 18, 2019	Provider: repository / Type: Initial release
Revision 1.1	Oct 9, 2019	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.2	Jan 24, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_conn_type Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn_type.id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6r4v.cif.gz	724.2 KB	Display	PDBx/mmCIF format
PDB format	pdb6r4v.ent.gz	594.8 KB	Display	PDB format
PDBx/mmJSON format	6r4v.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/r4/6r4v ftp://data.pdbj.org/pub/pdb/validation_reports/r4/6r4v	HTTPS FTP

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Related structure data

Related structure data	2q80S S: Starting model for refinement
Similar structure data	2q80-d 6qx2-3 4plb-d 6z1a-d 5cdr-d 6qx1-d 6fm4-d 5cdn-1 6qx2-5 6qx2-2 Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#201 - Sep 2016 Isoprene Synthase similarity (8) #96 - Dec 2007 Oxidosqualene Cyclase similarity (1)

Deposited unit

A: Geranylgeranyl pyrophosphate synthase

C: Geranylgeranyl pyrophosphate synthase

F: Geranylgeranyl pyrophosphate synthase

E: Geranylgeranyl pyrophosphate synthase

B: Geranylgeranyl pyrophosphate synthase

D: Geranylgeranyl pyrophosphate synthase

hetero molecules

215 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software
Evidence: SAXS, light scattering, gel filtration

Unit cell

Length a, b, c (Å)	68.450, 153.010, 198.590
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Geranylgeranyl pyrophosphate synthase / GGPPSase / (2E / 6E)-farnesyl diphosphate synthase / Dimethylallyltranstransferase / Farnesyl ...GGPPSase / (2E / 6E)-farnesyl diphosphate synthase / Dimethylallyltranstransferase / Farnesyl diphosphate synthase / Farnesyltranstransferase / Geranylgeranyl diphosphate synthase / Geranyltranstransferase Mass: 35436.281 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: GGPS1 / Production host: Escherichia coli (E. coli) References: UniProt: O95749, Transferases; Transferring alkyl or aryl groups, other than methyl groups, dimethylallyltranstransferase, geranylgeranyl diphosphate synthase, (2E,6E)-farnesyl diphosphate synthase
#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-BFQ / IBANDRONATE / [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID / Ibandronic acid Mass: 319.229 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₉H₂₃NO₇P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: medication*YM
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1242 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.45 Å³/Da / Density % sol: 49.71 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 0.1 M sodium formate, 12% w/v PEG 3350.Soaked with mother liquor + 350 uM ibandronate.

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.976 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 22, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976 Å / Relative weight: 1
Reflection	Resolution: 2.2→49.647 Å / Num. obs: 106264 / % possible obs: 99.8 % / Redundancy: 6.58 % / R_rim(I) all: 0.17 / Net I/σ(I): 8.51
Reflection shell	Resolution: 2.2→2.33 Å / Num. unique obs: 16812 / % possible all: 99

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Processing

Software

Name	Version	Classification
PHENIX	(1.14_3260: ???)	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2Q80

2q80

Resolution: 2.202→49.647 Å / SU ML: 0.24 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.98

	R_factor	Num. reflection	% reflection
R_free	0.2245	5212	5.02 %
R_work	0.1787	-	-
obs	0.1811	103774	97.59 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.202→49.647 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13678	0	143	1242	15063

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	14095
X-RAY DIFFRACTION	f_angle_d	0.787	19158
X-RAY DIFFRACTION	f_dihedral_angle_d	9.812	8352
X-RAY DIFFRACTION	f_chiral_restr	0.049	2173
X-RAY DIFFRACTION	f_plane_restr	0.005	2425

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.202-2.2271	0.2664	105	0.2381	1508	X-RAY DIFFRACTION	46
2.2271-2.2533	0.2765	134	0.2202	2760	X-RAY DIFFRACTION	83
2.2533-2.2807	0.2686	184	0.218	3351	X-RAY DIFFRACTION	99
2.2807-2.3096	0.2927	183	0.2176	3256	X-RAY DIFFRACTION	100
2.3096-2.34	0.2815	173	0.2202	3358	X-RAY DIFFRACTION	100
2.34-2.3721	0.2913	195	0.2114	3270	X-RAY DIFFRACTION	100
2.3721-2.4059	0.2684	172	0.1999	3329	X-RAY DIFFRACTION	100
2.4059-2.4419	0.2386	193	0.205	3369	X-RAY DIFFRACTION	100
2.4419-2.48	0.2637	171	0.2076	3295	X-RAY DIFFRACTION	100
2.48-2.5207	0.2698	162	0.202	3357	X-RAY DIFFRACTION	100
2.5207-2.5641	0.2758	156	0.1939	3356	X-RAY DIFFRACTION	100
2.5641-2.6108	0.2445	184	0.1942	3317	X-RAY DIFFRACTION	100
2.6108-2.661	0.2376	183	0.1896	3353	X-RAY DIFFRACTION	100
2.661-2.7153	0.2466	175	0.187	3327	X-RAY DIFFRACTION	100
2.7153-2.7743	0.2493	166	0.1895	3375	X-RAY DIFFRACTION	100
2.7743-2.8388	0.2433	177	0.1868	3352	X-RAY DIFFRACTION	100
2.8388-2.9098	0.2449	189	0.1859	3316	X-RAY DIFFRACTION	100
2.9098-2.9885	0.2356	174	0.1874	3367	X-RAY DIFFRACTION	100
2.9885-3.0764	0.2177	159	0.1843	3347	X-RAY DIFFRACTION	100
3.0764-3.1757	0.2345	172	0.1823	3392	X-RAY DIFFRACTION	100
3.1757-3.2892	0.2456	181	0.1768	3379	X-RAY DIFFRACTION	100
3.2892-3.4209	0.2079	184	0.1787	3377	X-RAY DIFFRACTION	100
3.4209-3.5765	0.2209	171	0.1703	3353	X-RAY DIFFRACTION	100
3.5765-3.765	0.2188	182	0.161	3376	X-RAY DIFFRACTION	100
3.765-4.0008	0.1926	181	0.1667	3392	X-RAY DIFFRACTION	100
4.0008-4.3095	0.1925	180	0.1482	3401	X-RAY DIFFRACTION	100
4.3095-4.7429	0.1838	175	0.1365	3413	X-RAY DIFFRACTION	100
4.7429-5.4285	0.2005	191	0.1587	3421	X-RAY DIFFRACTION	100
5.4285-6.8365	0.2284	173	0.2076	3508	X-RAY DIFFRACTION	100
6.8365-49.6601	0.1913	187	0.1757	3587	X-RAY DIFFRACTION	99

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	4.0131	-2.7852	3.5032	8.5319	-0.3534	3.6732	0.3139	0.0707	-0.8108	0.4206	-0.1614	0.0602	0.5108	0.243	-0.1849	0.3794	-0.0216	-0.0067	0.3025	0.0183	0.3507	102.0844	23.9256	37.1128
2	1.7636	1.8231	1.2119	1.5445	1.1428	0.7767	-0.094	-0.0426	-0.1947	-0.0993	-0.1766	0.3716	0.1108	-0.3312	0.3417	0.3394	-0.0291	0.0084	0.2685	-0.0746	0.3898	94.7285	20.2049	19.9087
3	0.9811	-0.1704	0.2674	0.334	0.437	0.967	-0.0604	0.1073	-0.174	-0.0249	-0.0577	0.0909	0.1346	0.0103	0.1395	0.2561	-0.0186	0.0295	0.1829	-0.0358	0.267	101.5947	29.2326	17.7165
4	0.3908	1.4415	0.34	4.9766	1.9018	1.2484	-0.0144	-0.0556	0.117	-0.0457	-0.1513	0.364	-0.029	-0.261	0.1475	0.2117	0.0042	-0.0318	0.2611	-0.0427	0.3148	85.9228	40.7359	14.2794
5	4.3128	-3.4677	-3.3139	9.4409	4.5133	6.4292	-0.187	-0.359	0.5521	0.3648	0.0465	0.2291	-0.1867	-0.15	0.1486	0.3212	0.0015	-0.0342	0.2456	-0.0636	0.2757	103.553	88.1314	36.5351
6	1.6567	-0.3616	0.0607	1.3637	2.1869	3.7335	0.0465	-0.4158	-0.1294	0.1337	0.1504	0.1756	0.0161	0.0934	-0.2194	0.3705	0.0096	0.119	0.263	0.0189	0.3873	116.8654	93.0758	13.7823
7	1.1269	-0.1303	0.0126	3.8473	-2.3706	2.8931	0.0356	0.0267	0.1953	0.1852	-0.3172	-0.3065	-0.3781	0.1097	0.1509	0.3507	-0.0152	0.0086	0.2093	-0.0282	0.2286	107.8615	87.5482	21.5523
8	1.1041	-0.4771	0.2685	2.4307	-1.0125	1.8927	-0.0982	-0.073	0.1635	-0.0178	0.0274	-0.1541	-0.1642	-0.1064	0.0808	0.2036	-0.0254	0.0022	0.167	-0.0571	0.1918	103.6329	83.0814	26.6868
9	1.5968	-3.173	0.316	9.5429	-1.5803	0.531	0.0478	0.1965	-0.0059	-0.2562	-0.0781	-0.0964	-0.0341	-0.0469	0.0469	0.238	0.0184	-0.0192	0.2752	-0.0385	0.1865	101.7809	76.6504	13.2457
10	2.4248	0.285	-1.2139	7.4486	-4.4141	5.7657	-0.0353	0.2345	-0.007	-0.3686	0.0798	0.034	0.1781	-0.2135	-0.0209	0.2087	0.0069	-0.0413	0.249	-0.0334	0.1743	109.2841	68.2265	9.1919
11	5.2319	-2.0778	-2.1336	2.798	2.9169	3.1981	0.2947	0.1168	0.5821	-0.0233	0.0769	-0.4462	-0.5673	-0.176	-0.355	0.3441	0.0151	0.0124	0.1688	0.0057	0.2689	109.4969	92.86	6.4263
12	4.0272	-3.5314	3.8242	6.114	-6.3564	8.4251	-0.133	-0.3317	0.116	0.1902	0.082	-0.0745	-0.2534	-0.2242	0.0141	0.2572	-0.0214	0.0124	0.2133	-0.0378	0.2045	118.7711	76.2051	12.054
13	0.7558	-1.116	0.0112	9.937	3.6045	8.6906	0.0569	-0.0574	0.3403	0.355	0.2159	-0.4841	-0.1227	0.3213	-0.2671	0.3026	0.0237	0.0158	0.2442	-0.0058	0.2456	116.6837	66.7213	23.5877
14	0.8794	1.2369	-0.7163	4.4368	-2.974	2.9358	0.0349	-0.0162	-0.15	-0.1664	-0.0988	-0.1451	0.1662	0.1543	0.071	0.1364	0.0295	0.0091	0.1782	-0.0216	0.1801	121.0865	63.2912	13.218
15	2.4512	1.2506	0.9591	7.7191	-3.6323	5.5838	0.1674	0.0009	-0.1337	0.7807	-0.3946	-0.4203	-0.437	0.6459	0.2688	0.2789	-0.0305	0.0296	0.2825	-0.0298	0.205	127.5626	84.0063	11.2279
16	9.1335	1.6589	-1.7737	7.8148	-2.1084	8.664	0.3689	0.1067	0.778	0.8589	0.0307	0.3111	-0.7337	-0.0102	-0.2659	0.3063	0.045	0.067	0.294	0.0379	0.316	91.3408	66.9753	66.257
17	1.5648	-0.448	-0.6263	0.3043	-0.595	4.5337	-0.2131	0.1986	-0.0082	0.1696	0.2159	0.4841	-0.1783	-0.5594	-0.0882	0.4005	-0.0173	0.165	0.5157	0.0929	0.5865	81.3191	47.6981	78.9936
18	3.4223	-0.097	-3.032	1.3706	-0.1494	2.8742	0.2095	0.0068	0.2735	0.3122	0.0964	0.0436	-0.018	-0.7516	-0.2828	0.2566	-0.0059	0.0284	0.315	-0.0001	0.2763	90.7862	54.4289	73.6948
19	1.3258	0.0318	-0.9053	1.3377	0.7555	4.2071	-0.0713	0.0085	-0.0542	0.0992	-0.0059	0.1555	-0.0574	-0.1211	0.0787	0.1268	-0.0018	0.0216	0.1478	0.0165	0.2512	95.3352	57.8988	68.0261
20	0.6661	0.05	-0.2576	2.6018	2.2202	2.6146	-0.0684	-0.1142	-0.1168	0.0884	0.1298	-0.0839	0.2314	0.1386	-0.0802	0.2663	0.0197	0.0252	0.2518	0.0421	0.2845	102.5806	42.6229	67.5237
21	1.3429	-1.6683	-1.9285	3.9609	3.9429	4.7348	-0.1758	-0.1606	-0.2656	0.3602	-0.0161	0.0602	0.368	0.0441	0.1731	0.2886	0.0252	0.0505	0.2758	0.0705	0.3562	94.2581	40.8858	75.1569
22	1.5025	-0.3242	-0.119	2.4403	1.6705	4.4884	-0.2392	-0.1489	-0.2258	0.3638	0.1629	0.0208	0.0576	-0.0132	0.3444	0.3829	-0.0306	0.0924	0.3394	0.0665	0.4462	87.4432	37.6123	73.1805
23	2.6054	-0.1452	-0.1823	3.6744	-1.2968	5.4393	-0.049	0.061	-0.1606	0.1254	-0.0131	0.4001	0.0492	-0.4844	0.0731	0.3174	-0.0598	0.0202	0.2678	-0.0436	0.3059	92.497	36.7458	54.1938
24	3.6393	-0.9289	-0.1054	3.5644	-1.0277	6.1101	-0.1648	0.3717	-0.3869	-0.2524	0.0647	0.0961	0.4562	0.1389	0.1272	0.2104	-0.012	0.0309	0.2288	-0.0253	0.273	98.2084	34.8588	46.2141
25	0.6242	0.8141	-1.896	4.6676	-4.7127	7.1347	-0.2178	0.4853	-0.2305	-0.5	0.3312	0.5953	0.7739	-0.9817	-0.251	0.2868	-0.1091	0.0078	0.4513	-0.0658	0.3743	88.3519	32.9048	45.4745
26	1.6166	-0.5954	-1.8083	1.2066	0.4833	7.1853	-0.1886	0.1881	-0.0349	0.1376	0.2939	0.3072	0.8162	-0.7472	-0.1335	0.3904	-0.1279	0.1137	0.3377	0.0453	0.5022	83.1475	29.3802	69.766
27	2.5239	0.4039	-0.5133	2.9041	-0.5735	6.0359	0.0249	0.019	0.0541	-0.1778	0.1167	0.2653	-0.4026	-0.627	-0.1178	0.2374	-0.0181	0.0929	0.4131	0.1092	0.5504	76.5442	37.4898	72.1033
28	3.754	0.7897	-0.4834	4.5281	-0.8986	4.5068	0.1272	-0.2603	-0.5078	0.435	0.141	-0.1414	0.6129	0.1543	-0.1323	0.3847	0.0524	-0.063	0.3305	-0.0007	0.284	115.1457	44.6974	66.8479
29	0.8582	-0.0098	0.2487	1.4613	0.8358	3.6327	-0.1041	0.6105	-0.3057	-0.0502	0.033	-0.2862	0.3193	0.4817	-0.0105	0.2287	0.0282	-0.0126	0.3873	-0.0773	0.2892	125.7861	64.8956	78.6899
30	0.7383	0.3248	1.2308	0.3259	-0.0693	3.9158	0.0508	0.1418	-0.0129	0.0897	0.0109	-0.0258	0.1721	0.3433	-0.0478	0.2029	0.021	0.0137	0.2196	-0.0269	0.2205	115.4343	58.1738	72.2603
31	0.602	0.496	0.4694	0.7727	-0.0999	2.4047	-0.0647	0.0862	-0.0558	0.0399	0.045	-0.117	0.0262	-0.0111	-0.0398	0.1587	0.0469	-0.0019	0.1901	-0.027	0.2145	111.5761	53.8879	68.4098
32	0.323	0.2141	0.0373	1.8145	-2.0978	3.5659	-0.0272	0.034	-0.0591	0.0525	0.0445	0.0837	-0.1424	0.0038	0.0651	0.219	0.0187	0.0007	0.2279	-0.0277	0.2563	104.3045	69.3436	67.091
33	1.0584	-1.5718	1.9129	2.083	-2.6111	4.7643	0.0244	0.1003	-0.1537	0.0195	0.0505	0.0303	-0.1919	0.0827	-0.1041	0.2348	-0.0187	-0.0282	0.2213	-0.0248	0.2441	112.6596	71.415	74.4685
34	0.7497	-0.4621	0.7583	1.2011	-1.1179	6.9403	0.0408	0.051	-0.0137	0.1562	0.1156	-0.029	-0.3659	0.5744	-0.129	0.2259	-0.064	-0.0377	0.2688	-0.011	0.2281	119.6614	74.4856	71.7412
35	2.681	-0.3353	1.0401	3.6327	1.385	5.279	0.0249	0.2076	0.0558	-0.096	-0.1315	-0.0165	-0.0953	0.0239	0.1055	0.1819	-0.0365	-0.0147	0.2411	-0.0072	0.1751	111.5968	75.3275	49.9062
36	1.883	1.1875	2.7391	4.6014	3.4038	8.1047	-0.1208	0.1166	0.005	-0.5645	0.211	-0.1641	-1.0584	0.6368	-0.0999	0.3386	-0.0973	0.0002	0.5058	0.0254	0.2547	118.4073	78.0984	44.3236
37	2.0188	-0.2922	3.3673	1.4267	0.5935	8.812	-0.1866	0.2724	0.094	0.1229	0.0113	-0.276	-0.7037	0.7734	0.2236	0.331	-0.1306	-0.0274	0.3378	0.0014	0.3502	123.8139	82.7389	68.0985
38	4.076	-0.4653	1.6288	3.048	0.0593	2.0601	0.0419	0.5469	-0.1809	0.0514	-0.1713	-0.2409	-0.2862	1.5255	0.2137	0.2404	-0.0321	-0.0538	0.4551	-0.0832	0.3092	130.7018	74.6753	70.7519
39	1.7174	-1.177	-0.5313	3.2076	0.6573	1.3647	-0.031	0.086	-0.0511	-0.1928	0.007	-0.1089	0.2014	0.2322	0.016	0.2325	0.0384	0.0181	0.198	0.0133	0.1944	121.7142	33.2604	20.2108
40	0.3951	-0.154	-0.3786	0.8891	1.5228	2.8411	-0.0855	-0.0652	-0.1075	0.011	0.1303	-0.1749	0.258	0.3492	-0.0197	0.3107	0.0801	0.0091	0.2844	0.0088	0.2984	123.4827	27.6515	35.723
41	2.2924	-2.0795	-1.5156	2.2359	1.1726	2.2628	-0.1319	-0.3061	0.1391	0.1285	0.1851	-0.3313	0.2282	0.5658	-0.069	0.2245	0.0656	-0.0024	0.3826	-0.0173	0.2715	130.8099	35.4993	45.7525
42	1.5457	-0.9182	0.3205	2.2775	-0.4263	1.061	0.0389	0.1577	-0.0363	-0.2129	-0.0519	0.238	-0.0611	-0.1976	0.0258	0.2257	0.0186	-0.0425	0.2197	-0.0391	0.2261	84.8404	77.1321	19.2973
43	0.7977	-0.397	0.524	1.0622	-0.1957	1.4262	-0.0298	-0.1986	-0.0164	-0.0163	0.0916	0.1528	-0.1177	-0.2683	-0.0754	0.2603	0.0487	-0.0068	0.341	-0.0329	0.2822	80.0266	79.8715	39.3517

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 5 through 21 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 22 through 67 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 68 through 173 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 174 through 296 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 3 through 21 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 22 through 42 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 43 through 67 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 68 through 110 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 111 through 134 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 135 through 152 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 153 through 173 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 174 through 194 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 195 through 214 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 215 through 277 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 278 through 299 )
16	X-RAY DIFFRACTION	16	chain 'F' and (resid 5 through 21 )
17	X-RAY DIFFRACTION	17	chain 'F' and (resid 22 through 42 )
18	X-RAY DIFFRACTION	18	chain 'F' and (resid 43 through 67 )
19	X-RAY DIFFRACTION	19	chain 'F' and (resid 68 through 110 )
20	X-RAY DIFFRACTION	20	chain 'F' and (resid 111 through 140 )
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 141 through 166 )
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 167 through 193 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 194 through 223 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 224 through 240 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 241 through 255 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 256 through 278 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 279 through 296 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 4 through 21 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 22 through 42 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 43 through 68 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 69 through 110 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 111 through 140 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 141 through 166 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 167 through 194 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 195 through 240 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 241 through 255 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 256 through 278 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 279 through 296 )
39	X-RAY DIFFRACTION	39	chain 'B' and (resid 4 through 110 )
40	X-RAY DIFFRACTION	40	chain 'B' and (resid 111 through 214 )
41	X-RAY DIFFRACTION	41	chain 'B' and (resid 215 through 298 )
42	X-RAY DIFFRACTION	42	chain 'D' and (resid 5 through 110 )
43	X-RAY DIFFRACTION	43	chain 'D' and (resid 111 through 297 )

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