PDB-8qre: Cholera holotoxin (wildtype)

ID or keywords:

Entry

Database: PDB / ID: 8qre

Title

Cholera holotoxin (wildtype)

Components

(Cholera enterotoxin subunit ...) x 2

Keywords

TOXIN /

Cholera toxin /

Vibrio cholerae /

Bacterial toxin /

Vibrio natriegens / Holotoxin

Function / homology

Function and homology information

host cell surface binding /

galactose binding /

glycosyltransferase activity /

catalytic complex /

Transferases; Glycosyltransferases; Pentosyltransferases / localization / positive regulation of tyrosine phosphorylation of STAT protein /

nucleotidyltransferase activity /

toxin activity /

periplasmic space ...
Similarity search - Function

Biological species

Vibrio cholerae O1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.3 Å

Authors

Mojica, N. / Cordara, G. / Krengel, U.

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	R03AI112854	United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	R01AI137056	United States

Citation

Journal: Biochemistry / Year: 2024
Title: Using Vibrio natriegens for High-Yield Production of Challenging Expression Targets and for Protein Perdeuteration.
Authors: Mojica, N. / Kersten, F. / Montserrat-Canals, M. / Huhn Iii, G.R. / Tislevoll, A.M. / Cordara, G. / Teter, K. / Krengel, U.

History

Deposition	Oct 6, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 15, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8qre.cif.gz	340.6 KB	Display	PDBx/mmCIF format
PDB format	pdb8qre.ent.gz		Display	PDB format
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Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qr/8qre ftp://data.pdbj.org/pub/pdb/validation_reports/qr/8qre	HTTPS FTP

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Related structure data

Similar structure data	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	#69 - Sep 2005 Cholera Toxin similarity (8) #156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (1) #198 - Jun 2016 Beta-galactosidase similarity (1)

Deposited unit

A: Cholera enterotoxin subunit A

D: Cholera enterotoxin subunit B

E: Cholera enterotoxin subunit B

F: Cholera enterotoxin subunit B

G: Cholera enterotoxin subunit B

H: Cholera enterotoxin subunit B

B: Cholera enterotoxin subunit A

C: Cholera enterotoxin subunit B

I: Cholera enterotoxin subunit B

J: Cholera enterotoxin subunit B

K: Cholera enterotoxin subunit B

L: Cholera enterotoxin subunit B

hetero molecules

174 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Cholera enterotoxin subunit A

D: Cholera enterotoxin subunit B

E: Cholera enterotoxin subunit B

F: Cholera enterotoxin subunit B

G: Cholera enterotoxin subunit B

H: Cholera enterotoxin subunit B

hetero molecules

defined by author
Evidence: gel filtration
87.3 kDa, 6 polymers

2

B: Cholera enterotoxin subunit A

C: Cholera enterotoxin subunit B

I: Cholera enterotoxin subunit B

J: Cholera enterotoxin subunit B

K: Cholera enterotoxin subunit B

L: Cholera enterotoxin subunit B

hetero molecules

defined by author
87 kDa, 6 polymers

Unit cell

Length a, b, c (Å)	60.659, 108.128, 124.765
Angle α, β, γ (deg.)	90.000, 95.958, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Beg auth comp-ID: ASN / Beg label comp-ID: ASN / Auth asym-ID: A / Label asym-ID: A

Dom-ID	Component-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth seq-ID	Label seq-ID
1	1	1	LYS	LYS	1 - 237	1 - 237
2	1	1	LYS	LYS	1 - 237	1 - 237
3	2	2	ALA	ALA	1 - 103	1 - 103
4	2	2	ALA	ALA	1 - 103	1 - 103
5	3	3	ALA	ALA	1 - 103	1 - 103
6	3	3	ALA	ALA	1 - 103	1 - 103
7	4	4	ALA	ALA	1 - 103	1 - 103
8	4	4	ALA	ALA	1 - 103	1 - 103
9	5	5	ALA	ALA	1 - 103	1 - 103
10	5	5	ALA	ALA	1 - 103	1 - 103
11	6	6	ALA	ALA	1 - 103	1 - 103
12	6	6	ALA	ALA	1 - 103	1 - 103
13	7	7	ALA	ALA	1 - 103	1 - 103
14	7	7	ALA	ALA	1 - 103	1 - 103
15	8	8	ALA	ALA	1 - 103	1 - 103
16	8	8	ALA	ALA	1 - 103	1 - 103
17	9	9	ALA	ALA	1 - 103	1 - 103
18	9	9	ALA	ALA	1 - 103	1 - 103
19	10	10	ALA	ALA	1 - 103	1 - 103
20	10	10	ALA	ALA	1 - 103	1 - 103
21	11	11	ALA	ALA	1 - 103	1 - 103
22	11	11	ALA	ALA	1 - 103	1 - 103
23	12	12	ALA	ALA	1 - 103	1 - 103
24	12	12	ALA	ALA	1 - 103	1 - 103
25	13	13	ALA	ALA	1 - 103	1 - 103
26	13	13	ALA	ALA	1 - 103	1 - 103
27	14	14	ALA	ALA	1 - 103	1 - 103
28	14	14	ALA	ALA	1 - 103	1 - 103
29	15	15	ALA	ALA	1 - 103	1 - 103
30	15	15	ALA	ALA	1 - 103	1 - 103
31	16	16	ALA	ALA	1 - 103	1 - 103
32	16	16	ALA	ALA	1 - 103	1 - 103
33	17	17	ALA	ALA	1 - 103	1 - 103
34	17	17	ALA	ALA	1 - 103	1 - 103
35	18	18	ALA	ALA	1 - 103	1 - 103
36	18	18	ALA	ALA	1 - 103	1 - 103
37	19	19	ALA	ALA	1 - 103	1 - 103
38	19	19	ALA	ALA	1 - 103	1 - 103
39	20	20	ALA	ALA	1 - 103	1 - 103
40	20	20	ALA	ALA	1 - 103	1 - 103
41	21	21	ALA	ALA	1 - 103	1 - 103
42	21	21	ALA	ALA	1 - 103	1 - 103
43	22	22	ALA	ALA	1 - 103	1 - 103
44	22	22	ALA	ALA	1 - 103	1 - 103
45	23	23	ALA	ALA	1 - 103	1 - 103
46	23	23	ALA	ALA	1 - 103	1 - 103
47	24	24	ALA	ALA	1 - 103	1 - 103
48	24	24	ALA	ALA	1 - 103	1 - 103
49	25	25	ALA	ALA	1 - 103	1 - 103
50	25	25	ALA	ALA	1 - 103	1 - 103
51	26	26	ALA	ALA	1 - 103	1 - 103
52	26	26	ALA	ALA	1 - 103	1 - 103
53	27	27	ALA	ALA	1 - 103	1 - 103
54	27	27	ALA	ALA	1 - 103	1 - 103
55	28	28	ALA	ALA	1 - 103	1 - 103
56	28	28	ALA	ALA	1 - 103	1 - 103
57	29	29	ALA	ALA	1 - 103	1 - 103
58	29	29	ALA	ALA	1 - 103	1 - 103
59	30	30	ALA	ALA	1 - 103	1 - 103
60	30	30	ALA	ALA	1 - 103	1 - 103
61	31	31	ALA	ALA	1 - 103	1 - 103
62	31	31	ALA	ALA	1 - 103	1 - 103
63	32	32	ALA	ALA	1 - 103	1 - 103
64	32	32	ALA	ALA	1 - 103	1 - 103
65	33	33	ALA	ALA	1 - 103	1 - 103
66	33	33	ALA	ALA	1 - 103	1 - 103
67	34	34	ALA	ALA	1 - 103	1 - 103
68	34	34	ALA	ALA	1 - 103	1 - 103
69	35	35	ALA	ALA	1 - 103	1 - 103
70	35	35	ALA	ALA	1 - 103	1 - 103
71	36	36	ALA	ALA	1 - 103	1 - 103
72	36	36	ALA	ALA	1 - 103	1 - 103
73	37	37	ALA	ALA	1 - 103	1 - 103
74	37	37	ALA	ALA	1 - 103	1 - 103
75	38	38	ALA	ALA	1 - 103	1 - 103
76	38	38	ALA	ALA	1 - 103	1 - 103
77	39	39	ALA	ALA	1 - 103	1 - 103
78	39	39	ALA	ALA	1 - 103	1 - 103
79	40	40	ALA	ALA	1 - 103	1 - 103
80	40	40	ALA	ALA	1 - 103	1 - 103
81	41	41	ALA	ALA	1 - 103	1 - 103
82	41	41	ALA	ALA	1 - 103	1 - 103
83	42	42	ALA	ALA	1 - 103	1 - 103
84	42	42	ALA	ALA	1 - 103	1 - 103
85	43	43	ALA	ALA	1 - 103	1 - 103
86	43	43	ALA	ALA	1 - 103	1 - 103
87	44	44	ALA	ALA	1 - 103	1 - 103
88	44	44	ALA	ALA	1 - 103	1 - 103
89	45	45	ALA	ALA	1 - 103	1 - 103
90	45	45	ALA	ALA	1 - 103	1 - 103
91	46	46	ALA	ALA	1 - 103	1 - 103
92	46	46	ALA	ALA	1 - 103	1 - 103

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56
29	Local NCS retraints between domains: 57 58
30	Local NCS retraints between domains: 59 60
31	Local NCS retraints between domains: 61 62
32	Local NCS retraints between domains: 63 64
33	Local NCS retraints between domains: 65 66
34	Local NCS retraints between domains: 67 68
35	Local NCS retraints between domains: 69 70
36	Local NCS retraints between domains: 71 72
37	Local NCS retraints between domains: 73 74
38	Local NCS retraints between domains: 75 76
39	Local NCS retraints between domains: 77 78
40	Local NCS retraints between domains: 79 80
41	Local NCS retraints between domains: 81 82
42	Local NCS retraints between domains: 83 84
43	Local NCS retraints between domains: 85 86
44	Local NCS retraints between domains: 87 88
45	Local NCS retraints between domains: 89 90
46	Local NCS retraints between domains: 91 92

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Cholera enterotoxin subunit ... , 2 types, 12 molecules ABDEFGHCIJKL

#1: Protein	Cholera enterotoxin subunit A Mass: 27228.971 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae O1 (bacteria) / Gene: ctxA / Production host: Vibrio natriegens (bacteria) / References: UniProt: P01555
#2: Protein	Cholera enterotoxin subunit B / Cholera enterotoxin B chain / Cholera enterotoxin gamma chain / Choleragenoid Mass: 11623.267 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae O1 (bacteria) / Gene: ctxB, toxB, VC_1456 / Production host: Vibrio natriegens (bacteria) / References: UniProt: P01556

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Sugars , 2 types, 11 molecules

#4: Sugar

ChemComp-GAL / beta-D-galactopyranose / beta-D-galactose / D-galactose / galactose /

Galactose

Type: D-saccharide, beta linking / Mass: 180.156 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₆H₁₂O₆

#8: Sugar

ChemComp-GLA / alpha-D-galactopyranose / alpha-D-galactose / D-galactose / galactose / ALPHA D-GALACTOSE /

Galactose

Type: D-saccharide, alpha linking / Mass: 180.156 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₂O₆

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Non-polymers , 5 types, 376 molecules

#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Chemical	ChemComp-ACT / ACETATE ION / Acetate Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₃O₂
#7: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#9: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 354 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.4 Å³/Da / Density % sol: 48.7 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 7.4 Details: Crystallization mix: 0.125 M Magnesium acetate 24% PEG 3350 300 mM galactose (in protein storage buffer) Protein storage buffer: 50 mM Tris pH 7.4 200 mM NaCl 1 mM EDTA 3 mM sodium azide

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Data collection

Diffraction	Mean temperature: 100 K / Ambient temp details: cryostream / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.9763 Å
Detector	Type: DECTRIS EIGER2 X 9M / Detector: PIXEL / Date: Jun 11, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9763 Å / Relative weight: 1
Reflection	Resolution: 2.3→124.091 Å / Num. obs: 70169 / % possible obs: 98.6 % / Redundancy: 3 % / B_iso Wilson estimate: 38.7 Å² / CC_1/2: 0.97 / R_merge(I) obs: 0.256 / R_pim(I) all: 0.169 / R_rim(I) all: 0.308 / Net I/σ(I): 4.3
Reflection shell	Resolution: 2.3→2.35 Å / R_merge(I) obs: 2.014 / Mean I/σ(I) obs: 0.6 / Num. unique obs: 4548 / CC_1/2: 0.17 / R_pim(I) all: 1.382 / R_rim(I) all: 2.453 / % possible all: 99.3

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0419	refinement
autoPROC	1.1.7 (20/04/21)	data reduction
Aimless	0.7.9 (10/06/22)	data scaling
PHASER	2.8.3	phasing
MxCuBE	3	data collection
Coot	0.9.8.91	model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.3→124.091 Å / Cor.coef. F_o:F_c: 0.945 / Cor.coef. F_o:F_c free: 0.917 / WR_factor R_free: 0.24 / WR_factor R_work: 0.195 / SU B: 14.286 / SU ML: 0.303 / Average fsc free: 0.9361 / Average fsc work: 0.9513 / Cross valid method: FREE R-VALUE / ESU R: 0.481 / ESU R Free: 0.273
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2629	3634	5.179 %
R_work	0.2159	66535	-
all	0.218	-	-
obs	-	70169	98.558 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 42.784 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.735 Å²	-0 Å²	0.434 Å²
2-	-	-1.087 Å²	-0 Å²
3-	-	-	1.694 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→124.091 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11891	0	239	354	12484

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.012	12945
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	12042
X-RAY DIFFRACTION	r_angle_refined_deg	0.605	1.823	17585
X-RAY DIFFRACTION	r_angle_other_deg	0.227	1.782	27862
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	8.188	5	1611
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	2.189	2	72
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.62	10	2251
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	14.512	10	601
X-RAY DIFFRACTION	r_chiral_restr	0.034	0.2	1963
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	15306
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2942
X-RAY DIFFRACTION	r_nbd_refined	0.21	0.2	2810
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.213	0.2	11092
X-RAY DIFFRACTION	r_nbtor_refined	0.178	0.2	6359
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.079	0.2	6494
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.252	0.2	540
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.106	0.2	5
X-RAY DIFFRACTION	r_metal_ion_refined	0.19	0.2	8
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.176	0.2	27
X-RAY DIFFRACTION	r_nbd_other	0.239	0.2	91
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.235	0.2	11
X-RAY DIFFRACTION	r_mcbond_it	3.293	4.212	6306
X-RAY DIFFRACTION	r_mcbond_other	3.293	4.212	6306
X-RAY DIFFRACTION	r_mcangle_it	5.061	7.55	7961
X-RAY DIFFRACTION	r_mcangle_other	5.064	7.551	7962
X-RAY DIFFRACTION	r_scbond_it	4.034	4.671	6639
X-RAY DIFFRACTION	r_scbond_other	4.033	4.671	6640
X-RAY DIFFRACTION	r_scangle_it	6.432	8.393	9624
X-RAY DIFFRACTION	r_scangle_other	6.432	8.393	9625
X-RAY DIFFRACTION	r_lrange_it	8.932	41.074	14637
X-RAY DIFFRACTION	r_lrange_other	8.931	41.075	14638
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.101	0.05	7732
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.094	0.05	3292
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.074	0.05	3328
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.074	0.05	3317
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.084	0.05	3319
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.073	0.05	3368
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.087	0.05	3293
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.08	0.05	3331
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.077	0.05	3337
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.078	0.05	3331
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.069	0.05	3368
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.077	0.05	3349
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.09	0.05	3345
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.099	0.05	3278
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.082	0.05	3327
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.08	0.05	3369
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.075	0.05	3363
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.081	0.05	3361
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.064	0.05	3408
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.08	0.05	3387
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.086	0.05	3365
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.076	0.05	3375
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.069	0.05	3433
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.057	0.05	3427
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.052	0.05	3435
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.079	0.05	3277
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.088	0.05	3246
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.077	0.05	3271
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.079	0.05	3285
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.06	0.05	3332
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.067	0.05	3287
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.089	0.05	3361
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.084	0.05	3346
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.082	0.05	3384
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.077	0.05	3372
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.073	0.05	3413
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.096	0.05	3229
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.087	0.05	3265
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.085	0.05	3273
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.094	0.05	3269
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.08	0.05	3398
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.067	0.05	3415
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.075	0.05	3413
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.072	0.05	3230
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.07	0.05	3232
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.061	0.05	3303

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	A	X-RAY DIFFRACTION	Local ncs	0.10095	0.0501
1	2	A	X-RAY DIFFRACTION	Local ncs	0.10095	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.09425	0.0501
2	4	A	X-RAY DIFFRACTION	Local ncs	0.09425	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.07433	0.0501
3	6	A	X-RAY DIFFRACTION	Local ncs	0.07433	0.0501
4	7	A	X-RAY DIFFRACTION	Local ncs	0.07392	0.0501
4	8	A	X-RAY DIFFRACTION	Local ncs	0.07392	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.08436	0.0501
5	10	A	X-RAY DIFFRACTION	Local ncs	0.08436	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.07253	0.05011
6	12	A	X-RAY DIFFRACTION	Local ncs	0.07253	0.05011
7	13	A	X-RAY DIFFRACTION	Local ncs	0.0872	0.0501
7	14	A	X-RAY DIFFRACTION	Local ncs	0.0872	0.0501
8	15	A	X-RAY DIFFRACTION	Local ncs	0.0804	0.0501
8	16	A	X-RAY DIFFRACTION	Local ncs	0.0804	0.0501
9	17	A	X-RAY DIFFRACTION	Local ncs	0.07662	0.0501
9	18	A	X-RAY DIFFRACTION	Local ncs	0.07662	0.0501
10	19	A	X-RAY DIFFRACTION	Local ncs	0.07778	0.0501
10	20	A	X-RAY DIFFRACTION	Local ncs	0.07778	0.0501
11	21	A	X-RAY DIFFRACTION	Local ncs	0.06937	0.0501
11	22	A	X-RAY DIFFRACTION	Local ncs	0.06937	0.0501
12	23	A	X-RAY DIFFRACTION	Local ncs	0.07741	0.05011
12	24	A	X-RAY DIFFRACTION	Local ncs	0.07741	0.05011
13	25	A	X-RAY DIFFRACTION	Local ncs	0.09007	0.05011
13	26	A	X-RAY DIFFRACTION	Local ncs	0.09007	0.05011
14	27	A	X-RAY DIFFRACTION	Local ncs	0.09914	0.0501
14	28	A	X-RAY DIFFRACTION	Local ncs	0.09914	0.0501
15	29	A	X-RAY DIFFRACTION	Local ncs	0.08244	0.05011
15	30	A	X-RAY DIFFRACTION	Local ncs	0.08244	0.05011
16	31	A	X-RAY DIFFRACTION	Local ncs	0.07974	0.05011
16	32	A	X-RAY DIFFRACTION	Local ncs	0.07974	0.05011
17	33	A	X-RAY DIFFRACTION	Local ncs	0.07463	0.05011
17	34	A	X-RAY DIFFRACTION	Local ncs	0.07463	0.05011
18	35	A	X-RAY DIFFRACTION	Local ncs	0.08126	0.05011
18	36	A	X-RAY DIFFRACTION	Local ncs	0.08126	0.05011
19	37	A	X-RAY DIFFRACTION	Local ncs	0.06378	0.05011
19	38	A	X-RAY DIFFRACTION	Local ncs	0.06378	0.05011
20	39	A	X-RAY DIFFRACTION	Local ncs	0.08007	0.05011
20	40	A	X-RAY DIFFRACTION	Local ncs	0.08007	0.05011
21	41	A	X-RAY DIFFRACTION	Local ncs	0.08613	0.0501
21	42	A	X-RAY DIFFRACTION	Local ncs	0.08613	0.0501
22	43	A	X-RAY DIFFRACTION	Local ncs	0.07638	0.05011
22	44	A	X-RAY DIFFRACTION	Local ncs	0.07638	0.05011
23	45	A	X-RAY DIFFRACTION	Local ncs	0.0689	0.05011
23	46	A	X-RAY DIFFRACTION	Local ncs	0.0689	0.05011
24	47	A	X-RAY DIFFRACTION	Local ncs	0.05742	0.05011
24	48	A	X-RAY DIFFRACTION	Local ncs	0.05742	0.05011
25	49	A	X-RAY DIFFRACTION	Local ncs	0.05215	0.05011
25	50	A	X-RAY DIFFRACTION	Local ncs	0.05215	0.05011
26	51	A	X-RAY DIFFRACTION	Local ncs	0.07942	0.05011
26	52	A	X-RAY DIFFRACTION	Local ncs	0.07942	0.05011
27	53	A	X-RAY DIFFRACTION	Local ncs	0.08817	0.0501
27	54	A	X-RAY DIFFRACTION	Local ncs	0.08817	0.0501
28	55	A	X-RAY DIFFRACTION	Local ncs	0.07723	0.05011
28	56	A	X-RAY DIFFRACTION	Local ncs	0.07723	0.05011
29	57	A	X-RAY DIFFRACTION	Local ncs	0.0791	0.0501
29	58	A	X-RAY DIFFRACTION	Local ncs	0.0791	0.0501
30	59	A	X-RAY DIFFRACTION	Local ncs	0.06022	0.05011
30	60	A	X-RAY DIFFRACTION	Local ncs	0.06022	0.05011
31	61	A	X-RAY DIFFRACTION	Local ncs	0.06721	0.05011
31	62	A	X-RAY DIFFRACTION	Local ncs	0.06721	0.05011
32	63	A	X-RAY DIFFRACTION	Local ncs	0.08857	0.0501
32	64	A	X-RAY DIFFRACTION	Local ncs	0.08857	0.0501
33	65	A	X-RAY DIFFRACTION	Local ncs	0.0841	0.05011
33	66	A	X-RAY DIFFRACTION	Local ncs	0.0841	0.05011
34	67	A	X-RAY DIFFRACTION	Local ncs	0.08211	0.05011
34	68	A	X-RAY DIFFRACTION	Local ncs	0.08211	0.05011
35	69	A	X-RAY DIFFRACTION	Local ncs	0.07661	0.05011
35	70	A	X-RAY DIFFRACTION	Local ncs	0.07661	0.05011
36	71	A	X-RAY DIFFRACTION	Local ncs	0.07297	0.05011
36	72	A	X-RAY DIFFRACTION	Local ncs	0.07297	0.05011
37	73	A	X-RAY DIFFRACTION	Local ncs	0.09621	0.0501
37	74	A	X-RAY DIFFRACTION	Local ncs	0.09621	0.0501
38	75	A	X-RAY DIFFRACTION	Local ncs	0.08708	0.0501
38	76	A	X-RAY DIFFRACTION	Local ncs	0.08708	0.0501
39	77	A	X-RAY DIFFRACTION	Local ncs	0.08469	0.0501
39	78	A	X-RAY DIFFRACTION	Local ncs	0.08469	0.0501
40	79	A	X-RAY DIFFRACTION	Local ncs	0.09375	0.0501
40	80	A	X-RAY DIFFRACTION	Local ncs	0.09375	0.0501
41	81	A	X-RAY DIFFRACTION	Local ncs	0.08027	0.05011
41	82	A	X-RAY DIFFRACTION	Local ncs	0.08027	0.05011
42	83	A	X-RAY DIFFRACTION	Local ncs	0.06678	0.05011
42	84	A	X-RAY DIFFRACTION	Local ncs	0.06678	0.05011
43	85	A	X-RAY DIFFRACTION	Local ncs	0.07457	0.05011
43	86	A	X-RAY DIFFRACTION	Local ncs	0.07457	0.05011
44	87	A	X-RAY DIFFRACTION	Local ncs	0.07193	0.05011
44	88	A	X-RAY DIFFRACTION	Local ncs	0.07193	0.05011
45	89	A	X-RAY DIFFRACTION	Local ncs	0.06985	0.05011
45	90	A	X-RAY DIFFRACTION	Local ncs	0.06985	0.05011
46	91	A	X-RAY DIFFRACTION	Local ncs	0.06124	0.05011
46	92	A	X-RAY DIFFRACTION	Local ncs	0.06124	0.05011

LS refinement shell

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

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	R_factor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WR_factor R_work
2.3-2.36	0.382	275	0.358	4926	0.359	5241	0.882	0.901	99.2368	0.357
2.36-2.424	0.338	283	0.348	4791	0.347	5123	0.913	0.906	99.0435	0.347
2.424-2.495	0.348	241	0.333	4679	0.334	4953	0.896	0.904	99.3337	0.328
2.495-2.571	0.35	249	0.316	4521	0.318	4817	0.903	0.93	99.0243	0.306
2.571-2.656	0.336	249	0.311	4409	0.312	4713	0.921	0.933	98.833	0.299
2.656-2.749	0.353	241	0.281	4235	0.285	4517	0.922	0.946	99.0923	0.261
2.749-2.853	0.335	225	0.269	4096	0.272	4361	0.928	0.951	99.0828	0.246
2.853-2.969	0.332	194	0.251	3939	0.255	4177	0.931	0.959	98.9466	0.224
2.969-3.101	0.304	218	0.229	3815	0.233	4074	0.944	0.965	98.9936	0.203
3.101-3.252	0.269	178	0.205	3628	0.208	3850	0.955	0.973	98.8571	0.18
3.252-3.428	0.231	200	0.197	3433	0.199	3676	0.968	0.977	98.8303	0.178
3.428-3.636	0.235	172	0.188	3264	0.19	3483	0.965	0.982	98.6506	0.171
3.636-3.886	0.252	171	0.179	3072	0.183	3279	0.961	0.982	98.9021	0.163
3.886-4.198	0.203	148	0.155	2848	0.157	3032	0.976	0.987	98.8127	0.146
4.198-4.598	0.206	140	0.155	2643	0.157	2835	0.972	0.985	98.1658	0.147
4.598-5.139	0.212	130	0.154	2331	0.157	2558	0.977	0.986	96.208	0.152
5.139-5.933	0.229	111	0.185	2052	0.188	2237	0.973	0.983	96.692	0.183
5.933-7.262	0.22	98	0.186	1727	0.188	1905	0.973	0.981	95.8005	0.18
7.262-10.252	0.2	71	0.153	1361	0.155	1502	0.978	0.986	95.3395	0.159
10.252-124.091	0.185	39	0.237	744	0.234	841	0.974	0.964	93.1034	0.266

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