PDB-7b6c: BK Polyomavirus VP1 pentamer fusion with long C-terminal extended arm

ID or keywords:

Entry

Database: PDB / ID: 7b6c

Title

BK Polyomavirus VP1 pentamer fusion with long C-terminal extended arm

Components

Major capsid protein VP1,Major capsid protein VP1

Keywords

VIRAL PROTEIN / Polyomavirus / Capsid protein / chimera

Function / homology

Function and homology information

caveolin-mediated endocytosis of virus by host cell / T=7 icosahedral viral capsid / host cell nucleus / virion attachment to host cell / structural molecule activity
Similarity search - Function

Biological species

BK polyomavirus

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.484 Å

Authors

Osipov, E.M. / Beelen, S. / Strelkov, S.V.

Funding support

Belgium, 1items

Citation

Journal: Rsc Chem Biol / Year: 2022
Title: Discovery of novel druggable pockets on polyomavirus VP1 through crystallographic fragment-based screening to develop capsid assembly inhibitors.
Authors: Osipov, E.M. / Munawar, A.H. / Beelen, S. / Fearon, D. / Douangamath, A. / Wild, C. / Weeks, S.D. / Van Aerschot, A. / von Delft, F. / Strelkov, S.V.

History

Deposition	Dec 7, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 22, 2022	Provider: repository / Type: Initial release
Revision 1.1	Aug 31, 2022	Group: Database references / Derived calculations / Category: atom_type / citation / citation_author Item: _atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z ..._atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2	Jan 31, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7b6c.cif.gz	963.9 KB	Display	PDBx/mmCIF format
PDB format	pdb7b6c.ent.gz		Display	PDB format
PDBx/mmJSON format	7b6c.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7b6c_validation.pdf.gz	460.2 KB	Display	wwPDB validaton report
Full document	7b6c_full_validation.pdf.gz	484.9 KB	Display
Data in XML	7b6c_validation.xml.gz	54.1 KB	Display
Data in CIF	7b6c_validation.cif.gz	82.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/b6/7b6c ftp://data.pdbj.org/pub/pdb/validation_reports/b6/7b6c	HTTPS FTP

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Related structure data

Related structure data	7b69C 7b6aC 4mj0S S: Starting model for refinement C: citing same article (ref.)
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	#47 - Nov 2003 Simian Virus 40 similarity (4) #221 - May 2018 Human Papillomavirus and Vaccines similarity (1) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (5)

Deposited unit

AAA: Major capsid protein VP1,Major capsid protein VP1

BBB: Major capsid protein VP1,Major capsid protein VP1

CCC: Major capsid protein VP1,Major capsid protein VP1

DDD: Major capsid protein VP1,Major capsid protein VP1

EEE: Major capsid protein VP1,Major capsid protein VP1

FFF: Major capsid protein VP1,Major capsid protein VP1

GGG: Major capsid protein VP1,Major capsid protein VP1

HHH: Major capsid protein VP1,Major capsid protein VP1

III: Major capsid protein VP1,Major capsid protein VP1

JJJ: Major capsid protein VP1,Major capsid protein VP1

hetero molecules

313 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

AAA: Major capsid protein VP1,Major capsid protein VP1

BBB: Major capsid protein VP1,Major capsid protein VP1

CCC: Major capsid protein VP1,Major capsid protein VP1

DDD: Major capsid protein VP1,Major capsid protein VP1

EEE: Major capsid protein VP1,Major capsid protein VP1

hetero molecules

defined by author&software
Evidence: gel filtration
157 kDa, 5 polymers

2

FFF: Major capsid protein VP1,Major capsid protein VP1

GGG: Major capsid protein VP1,Major capsid protein VP1

HHH: Major capsid protein VP1,Major capsid protein VP1

III: Major capsid protein VP1,Major capsid protein VP1

JJJ: Major capsid protein VP1,Major capsid protein VP1

hetero molecules

defined by author&software
Evidence: gel filtration
157 kDa, 5 polymers

Unit cell

Length a, b, c (Å)	234.297, 97.205, 146.166
Angle α, β, γ (deg.)	90.000, 98.379, 90.000
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	VAL	VAL	LYS	LYS	AAA	A	19 - 296	3 - 280
2	2	1	VAL	VAL	LYS	LYS	BBB	B	19 - 296	3 - 280
3	3	2	VAL	VAL	ASN	ASN	AAA	A	19 - 297	3 - 281
4	4	2	VAL	VAL	ASN	ASN	CCC	C	19 - 297	3 - 281
5	5	3	VAL	VAL	LYS	LYS	AAA	A	19 - 296	3 - 280
6	6	3	VAL	VAL	LYS	LYS	DDD	D	19 - 296	3 - 280
7	7	4	VAL	VAL	VAL	VAL	AAA	A	19 - 295	3 - 279
8	8	4	VAL	VAL	VAL	VAL	EEE	E	19 - 295	3 - 279
9	9	5	VAL	VAL	LYS	LYS	AAA	A	19 - 296	3 - 280
10	10	5	VAL	VAL	LYS	LYS	FFF	F	19 - 296	3 - 280
11	11	6	VAL	VAL	ASN	ASN	AAA	A	19 - 297	3 - 281
12	12	6	VAL	VAL	ASN	ASN	GGG	G	19 - 297	3 - 281
13	13	7	VAL	VAL	LYS	LYS	AAA	A	19 - 296	3 - 280
14	14	7	VAL	VAL	LYS	LYS	HHH	H	19 - 296	3 - 280
15	15	8	VAL	VAL	LYS	LYS	AAA	A	19 - 296	3 - 280
16	16	8	VAL	VAL	LYS	LYS	III	I	19 - 296	3 - 280
17	17	9	VAL	VAL	LYS	LYS	AAA	A	19 - 296	3 - 280
18	18	9	VAL	VAL	LYS	LYS	JJJ	J	19 - 296	3 - 280
19	19	10	VAL	VAL	LYS	LYS	BBB	B	19 - 296	3 - 280
20	20	10	VAL	VAL	LYS	LYS	CCC	C	19 - 296	3 - 280
21	21	11	VAL	VAL	LYS	LYS	BBB	B	19 - 296	3 - 280
22	22	11	VAL	VAL	LYS	LYS	DDD	D	19 - 296	3 - 280
23	23	12	VAL	VAL	LYS	LYS	BBB	B	19 - 296	3 - 280
24	24	12	VAL	VAL	LYS	LYS	EEE	E	19 - 296	3 - 280
25	25	13	VAL	VAL	LYS	LYS	BBB	B	19 - 296	3 - 280
26	26	13	VAL	VAL	LYS	LYS	FFF	F	19 - 296	3 - 280
27	27	14	VAL	VAL	LYS	LYS	BBB	B	19 - 296	3 - 280
28	28	14	VAL	VAL	LYS	LYS	GGG	G	19 - 296	3 - 280
29	29	15	VAL	VAL	LYS	LYS	BBB	B	19 - 296	3 - 280
30	30	15	VAL	VAL	LYS	LYS	HHH	H	19 - 296	3 - 280
31	31	16	VAL	VAL	LYS	LYS	BBB	B	19 - 296	3 - 280
32	32	16	VAL	VAL	LYS	LYS	III	I	19 - 296	3 - 280
33	33	17	VAL	VAL	LYS	LYS	BBB	B	19 - 296	3 - 280
34	34	17	VAL	VAL	LYS	LYS	JJJ	J	19 - 296	3 - 280
35	35	18	ARG	ARG	ASN	ASN	CCC	C	18 - 297	2 - 281
36	36	18	ARG	ARG	ASN	ASN	DDD	D	18 - 297	2 - 281
37	37	19	ARG	ARG	LYS	LYS	CCC	C	18 - 296	2 - 280
38	38	19	ARG	ARG	LYS	LYS	EEE	E	18 - 296	2 - 280
39	39	20	VAL	VAL	LYS	LYS	CCC	C	19 - 296	3 - 280
40	40	20	VAL	VAL	LYS	LYS	FFF	F	19 - 296	3 - 280
41	41	21	ARG	ARG	ASN	ASN	CCC	C	18 - 297	2 - 281
42	42	21	ARG	ARG	ASN	ASN	GGG	G	18 - 297	2 - 281
43	43	22	ARG	ARG	LYS	LYS	CCC	C	18 - 296	2 - 280
44	44	22	ARG	ARG	LYS	LYS	HHH	H	18 - 296	2 - 280
45	45	23	VAL	VAL	LYS	LYS	CCC	C	19 - 296	3 - 280
46	46	23	VAL	VAL	LYS	LYS	III	I	19 - 296	3 - 280
47	47	24	ARG	ARG	LYS	LYS	CCC	C	18 - 296	2 - 280
48	48	24	ARG	ARG	LYS	LYS	JJJ	J	18 - 296	2 - 280
49	49	25	ARG	ARG	VAL	VAL	DDD	D	18 - 295	2 - 279
50	50	25	ARG	ARG	VAL	VAL	EEE	E	18 - 295	2 - 279
51	51	26	VAL	VAL	LYS	LYS	DDD	D	19 - 296	3 - 280
52	52	26	VAL	VAL	LYS	LYS	FFF	F	19 - 296	3 - 280
53	53	27	ARG	ARG	ASN	ASN	DDD	D	18 - 297	2 - 281
54	54	27	ARG	ARG	ASN	ASN	GGG	G	18 - 297	2 - 281
55	55	28	ARG	ARG	LYS	LYS	DDD	D	18 - 296	2 - 280
56	56	28	ARG	ARG	LYS	LYS	HHH	H	18 - 296	2 - 280
57	57	29	VAL	VAL	LYS	LYS	DDD	D	19 - 296	3 - 280
58	58	29	VAL	VAL	LYS	LYS	III	I	19 - 296	3 - 280
59	59	30	ARG	ARG	LYS	LYS	DDD	D	18 - 296	2 - 280
60	60	30	ARG	ARG	LYS	LYS	JJJ	J	18 - 296	2 - 280
61	61	31	VAL	VAL	VAL	VAL	EEE	E	19 - 295	3 - 279
62	62	31	VAL	VAL	VAL	VAL	FFF	F	19 - 295	3 - 279
63	63	32	ARG	ARG	LYS	LYS	EEE	E	18 - 296	2 - 280
64	64	32	ARG	ARG	LYS	LYS	GGG	G	18 - 296	2 - 280
65	65	33	ARG	ARG	LYS	LYS	EEE	E	18 - 296	2 - 280
66	66	33	ARG	ARG	LYS	LYS	HHH	H	18 - 296	2 - 280
67	67	34	VAL	VAL	LYS	LYS	EEE	E	19 - 296	3 - 280
68	68	34	VAL	VAL	LYS	LYS	III	I	19 - 296	3 - 280
69	69	35	ARG	ARG	LYS	LYS	EEE	E	18 - 296	2 - 280
70	70	35	ARG	ARG	LYS	LYS	JJJ	J	18 - 296	2 - 280
71	71	36	VAL	VAL	ASN	ASN	FFF	F	19 - 297	3 - 281
72	72	36	VAL	VAL	ASN	ASN	GGG	G	19 - 297	3 - 281
73	73	37	VAL	VAL	LYS	LYS	FFF	F	19 - 296	3 - 280
74	74	37	VAL	VAL	LYS	LYS	HHH	H	19 - 296	3 - 280
75	75	38	VAL	VAL	LYS	LYS	FFF	F	19 - 296	3 - 280
76	76	38	VAL	VAL	LYS	LYS	III	I	19 - 296	3 - 280
77	77	39	VAL	VAL	LYS	LYS	FFF	F	19 - 296	3 - 280
78	78	39	VAL	VAL	LYS	LYS	JJJ	J	19 - 296	3 - 280
79	79	40	ARG	ARG	LYS	LYS	GGG	G	18 - 296	2 - 280
80	80	40	ARG	ARG	LYS	LYS	HHH	H	18 - 296	2 - 280
81	81	41	VAL	VAL	LYS	LYS	GGG	G	19 - 296	3 - 280
82	82	41	VAL	VAL	LYS	LYS	III	I	19 - 296	3 - 280
83	83	42	ARG	ARG	LYS	LYS	GGG	G	18 - 296	2 - 280
84	84	42	ARG	ARG	LYS	LYS	JJJ	J	18 - 296	2 - 280
85	85	43	VAL	VAL	LYS	LYS	HHH	H	19 - 296	3 - 280
86	86	43	VAL	VAL	LYS	LYS	III	I	19 - 296	3 - 280
87	87	44	ARG	ARG	LYS	LYS	HHH	H	18 - 296	2 - 280
88	88	44	ARG	ARG	LYS	LYS	JJJ	J	18 - 296	2 - 280
89	89	45	VAL	VAL	LYS	LYS	III	I	19 - 296	3 - 280
90	90	45	VAL	VAL	LYS	LYS	JJJ	J	19 - 296	3 - 280

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

#1: Protein	Major capsid protein VP1,Major capsid protein VP1 / Major structural protein VP1 Mass: 31321.139 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) BK polyomavirus / Plasmid: pETSUK / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P03088
#2: Chemical	ChemComp-DMS / DIMETHYL SULFOXIDE Mass: 78.133 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆OS / Comment: DMSO, precipitant*YM
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ca
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 863 / Source method: isolated from a natural source / Formula: H₂O
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: 2.63 Å³/Da / Density % sol: 53.21 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 33 % EDO_P8K,100 mM Morpheus buffer 1 (pH 6.5), 50 mM Morpheus NPS

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.976251 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 14, 2018
Radiation	Monochromator: Si / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976251 Å / Relative weight: 1
Reflection	Resolution: 2.48→90 Å / Num. obs: 113999 / % possible obs: 99.04 % / Redundancy: 3.7 % / B_iso Wilson estimate: 39.25 Å² / CC_1/2: 0.984 / R_pim(I) all: 0.1105 / Net I/σ(I): 6.29
Reflection shell	Resolution: 2.48→2.57 Å / Num. unique obs: 11185 / CC_1/2: 0.6 / % possible all: 98.22

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4mj0

4mj0

Resolution: 2.484→90 Å / Cor.coef. F_o:F_c: 0.933 / Cor.coef. F_o:F_c free: 0.916 / SU B: 20.946 / SU ML: 0.23 / Cross valid method: FREE R-VALUE / ESU R: 0.563 / ESU R Free: 0.268
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2333	5586	4.918 %
R_work	0.205	107991	-
all	0.206	-	-
obs	-	113577	99.066 %

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: 40.569 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.597 Å²	0 Å²	1.147 Å²
2-	-	1.432 Å²	0 Å²
3-	-	-	-0.166 Å²

Refinement step

Cycle: LAST / Resolution: 2.484→90 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21385	0	11	863	22259

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.013	21877
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	20087
X-RAY DIFFRACTION	r_angle_refined_deg	1.574	1.65	29717
X-RAY DIFFRACTION	r_angle_other_deg	1.246	1.578	46370
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.842	5	2749
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.007	23.198	1157
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.086	15	3534
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.226	15	124
X-RAY DIFFRACTION	r_chiral_restr	0.066	0.2	2794
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	25265
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4983
X-RAY DIFFRACTION	r_nbd_refined	0.2	0.2	3756
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.185	0.2	19789
X-RAY DIFFRACTION	r_nbtor_refined	0.159	0.2	10295
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.075	0.2	11615
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.165	0.2	777
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.061	0.2	2
X-RAY DIFFRACTION	r_metal_ion_refined	0.134	0.2	2
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.239	0.2	24
X-RAY DIFFRACTION	r_nbd_other	0.251	0.2	63
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.253	0.2	10
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.072	0.2	1
X-RAY DIFFRACTION	r_mcbond_it	2.048	3.258	11047
X-RAY DIFFRACTION	r_mcbond_other	2.048	3.257	11046
X-RAY DIFFRACTION	r_mcangle_it	3.313	4.874	13779
X-RAY DIFFRACTION	r_mcangle_other	3.313	4.874	13780
X-RAY DIFFRACTION	r_scbond_it	2.341	3.496	10830
X-RAY DIFFRACTION	r_scbond_other	2.341	3.497	10831
X-RAY DIFFRACTION	r_scangle_it	3.807	5.145	15938
X-RAY DIFFRACTION	r_scangle_other	3.807	5.145	15938
X-RAY DIFFRACTION	r_lrange_it	5.691	36.993	22669
X-RAY DIFFRACTION	r_lrange_other	5.676	36.925	22590
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.065	0.05	8179
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.069	0.05	8383
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.073	0.05	8368
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.062	0.05	8417
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.078	0.05	8345
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.084	0.05	8333
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.065	0.05	8146
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.07	0.05	8264
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.067	0.05	8325
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.073	0.05	8103
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.075	0.05	8084
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.071	0.05	8148
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.07	0.05	8149
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.074	0.05	8107
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.069	0.05	8185
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.063	0.05	8216
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.055	0.05	8254
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.071	0.05	8418
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.079	0.05	8344
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.083	0.05	8303
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.088	0.05	8297
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.073	0.05	8103
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.083	0.05	8157
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.078	0.05	8244
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.067	0.05	8382
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.085	0.05	8279
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.093	0.05	8285
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.074	0.05	8130
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.078	0.05	8227
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.076	0.05	8248
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.079	0.05	8310
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.086	0.05	8287
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.077	0.05	8131
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.068	0.05	8278
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.07	0.05	8316
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.06	0.05	8455
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.068	0.05	8104
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.075	0.05	8219
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.065	0.05	8318
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.071	0.05	8110
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.077	0.05	8205
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.072	0.05	8305
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.07	0.05	8228
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.068	0.05	8200
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.062	0.05	8291

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	AAA	X-RAY DIFFRACTION	Local ncs	0.06453	0.0501
1	2	BBB	X-RAY DIFFRACTION	Local ncs	0.06453	0.0501
2	3	AAA	X-RAY DIFFRACTION	Local ncs	0.0693	0.0501
2	4	CCC	X-RAY DIFFRACTION	Local ncs	0.0693	0.0501
3	5	AAA	X-RAY DIFFRACTION	Local ncs	0.07316	0.0501
3	6	DDD	X-RAY DIFFRACTION	Local ncs	0.07316	0.0501
4	7	AAA	X-RAY DIFFRACTION	Local ncs	0.06232	0.0501
4	8	EEE	X-RAY DIFFRACTION	Local ncs	0.06232	0.0501
5	9	AAA	X-RAY DIFFRACTION	Local ncs	0.0784	0.0501
5	10	FFF	X-RAY DIFFRACTION	Local ncs	0.0784	0.0501
6	11	AAA	X-RAY DIFFRACTION	Local ncs	0.08427	0.0501
6	12	GGG	X-RAY DIFFRACTION	Local ncs	0.08427	0.0501
7	13	AAA	X-RAY DIFFRACTION	Local ncs	0.06466	0.0501
7	14	HHH	X-RAY DIFFRACTION	Local ncs	0.06466	0.0501
8	15	AAA	X-RAY DIFFRACTION	Local ncs	0.06971	0.0501
8	16	III	X-RAY DIFFRACTION	Local ncs	0.06971	0.0501
9	17	AAA	X-RAY DIFFRACTION	Local ncs	0.06746	0.0501
9	18	JJJ	X-RAY DIFFRACTION	Local ncs	0.06746	0.0501
10	19	BBB	X-RAY DIFFRACTION	Local ncs	0.07297	0.0501
10	20	CCC	X-RAY DIFFRACTION	Local ncs	0.07297	0.0501
11	21	BBB	X-RAY DIFFRACTION	Local ncs	0.07502	0.0501
11	22	DDD	X-RAY DIFFRACTION	Local ncs	0.07502	0.0501
12	23	BBB	X-RAY DIFFRACTION	Local ncs	0.07133	0.0501
12	24	EEE	X-RAY DIFFRACTION	Local ncs	0.07133	0.0501
13	25	BBB	X-RAY DIFFRACTION	Local ncs	0.07019	0.0501
13	26	FFF	X-RAY DIFFRACTION	Local ncs	0.07019	0.0501
14	27	BBB	X-RAY DIFFRACTION	Local ncs	0.07374	0.0501
14	28	GGG	X-RAY DIFFRACTION	Local ncs	0.07374	0.0501
15	29	BBB	X-RAY DIFFRACTION	Local ncs	0.06858	0.0501
15	30	HHH	X-RAY DIFFRACTION	Local ncs	0.06858	0.0501
16	31	BBB	X-RAY DIFFRACTION	Local ncs	0.06275	0.0501
16	32	III	X-RAY DIFFRACTION	Local ncs	0.06275	0.0501
17	33	BBB	X-RAY DIFFRACTION	Local ncs	0.05453	0.0501
17	34	JJJ	X-RAY DIFFRACTION	Local ncs	0.05453	0.0501
18	35	CCC	X-RAY DIFFRACTION	Local ncs	0.07104	0.0501
18	36	DDD	X-RAY DIFFRACTION	Local ncs	0.07104	0.0501
19	37	CCC	X-RAY DIFFRACTION	Local ncs	0.079	0.0501
19	38	EEE	X-RAY DIFFRACTION	Local ncs	0.079	0.0501
20	39	CCC	X-RAY DIFFRACTION	Local ncs	0.08344	0.0501
20	40	FFF	X-RAY DIFFRACTION	Local ncs	0.08344	0.0501
21	41	CCC	X-RAY DIFFRACTION	Local ncs	0.08762	0.0501
21	42	GGG	X-RAY DIFFRACTION	Local ncs	0.08762	0.0501
22	43	CCC	X-RAY DIFFRACTION	Local ncs	0.07317	0.0501
22	44	HHH	X-RAY DIFFRACTION	Local ncs	0.07317	0.0501
23	45	CCC	X-RAY DIFFRACTION	Local ncs	0.08327	0.0501
23	46	III	X-RAY DIFFRACTION	Local ncs	0.08327	0.0501
24	47	CCC	X-RAY DIFFRACTION	Local ncs	0.07845	0.0501
24	48	JJJ	X-RAY DIFFRACTION	Local ncs	0.07845	0.0501
25	49	DDD	X-RAY DIFFRACTION	Local ncs	0.06702	0.0501
25	50	EEE	X-RAY DIFFRACTION	Local ncs	0.06702	0.0501
26	51	DDD	X-RAY DIFFRACTION	Local ncs	0.08477	0.0501
26	52	FFF	X-RAY DIFFRACTION	Local ncs	0.08477	0.0501
27	53	DDD	X-RAY DIFFRACTION	Local ncs	0.09262	0.0501
27	54	GGG	X-RAY DIFFRACTION	Local ncs	0.09262	0.0501
28	55	DDD	X-RAY DIFFRACTION	Local ncs	0.07356	0.0501
28	56	HHH	X-RAY DIFFRACTION	Local ncs	0.07356	0.0501
29	57	DDD	X-RAY DIFFRACTION	Local ncs	0.07815	0.0501
29	58	III	X-RAY DIFFRACTION	Local ncs	0.07815	0.0501
30	59	DDD	X-RAY DIFFRACTION	Local ncs	0.07565	0.0501
30	60	JJJ	X-RAY DIFFRACTION	Local ncs	0.07565	0.0501
31	61	EEE	X-RAY DIFFRACTION	Local ncs	0.07857	0.0501
31	62	FFF	X-RAY DIFFRACTION	Local ncs	0.07857	0.0501
32	63	EEE	X-RAY DIFFRACTION	Local ncs	0.08589	0.0501
32	64	GGG	X-RAY DIFFRACTION	Local ncs	0.08589	0.0501
33	65	EEE	X-RAY DIFFRACTION	Local ncs	0.07741	0.0501
33	66	HHH	X-RAY DIFFRACTION	Local ncs	0.07741	0.0501
34	67	EEE	X-RAY DIFFRACTION	Local ncs	0.06805	0.0501
34	68	III	X-RAY DIFFRACTION	Local ncs	0.06805	0.0501
35	69	EEE	X-RAY DIFFRACTION	Local ncs	0.07011	0.0501
35	70	JJJ	X-RAY DIFFRACTION	Local ncs	0.07011	0.0501
36	71	FFF	X-RAY DIFFRACTION	Local ncs	0.05993	0.0501
36	72	GGG	X-RAY DIFFRACTION	Local ncs	0.05993	0.0501
37	73	FFF	X-RAY DIFFRACTION	Local ncs	0.0677	0.0501
37	74	HHH	X-RAY DIFFRACTION	Local ncs	0.0677	0.0501
38	75	FFF	X-RAY DIFFRACTION	Local ncs	0.07501	0.0501
38	76	III	X-RAY DIFFRACTION	Local ncs	0.07501	0.0501
39	77	FFF	X-RAY DIFFRACTION	Local ncs	0.0652	0.0501
39	78	JJJ	X-RAY DIFFRACTION	Local ncs	0.0652	0.0501
40	79	GGG	X-RAY DIFFRACTION	Local ncs	0.07078	0.0501
40	80	HHH	X-RAY DIFFRACTION	Local ncs	0.07078	0.0501
41	81	GGG	X-RAY DIFFRACTION	Local ncs	0.07718	0.0501
41	82	III	X-RAY DIFFRACTION	Local ncs	0.07718	0.0501
42	83	GGG	X-RAY DIFFRACTION	Local ncs	0.07216	0.0501
42	84	JJJ	X-RAY DIFFRACTION	Local ncs	0.07216	0.0501
43	85	HHH	X-RAY DIFFRACTION	Local ncs	0.07017	0.0501
43	86	III	X-RAY DIFFRACTION	Local ncs	0.07017	0.0501
44	87	HHH	X-RAY DIFFRACTION	Local ncs	0.06804	0.0501
44	88	JJJ	X-RAY DIFFRACTION	Local ncs	0.06804	0.0501
45	89	III	X-RAY DIFFRACTION	Local ncs	0.06154	0.0501
45	90	JJJ	X-RAY DIFFRACTION	Local ncs	0.06154	0.0501

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 (%)
2.484-2.549	0.292	445	0.295	7827	X-RAY DIFFRACTION	98.1025
2.549-2.618	0.319	388	0.277	7690	X-RAY DIFFRACTION	98.3084
2.618-2.694	0.282	371	0.272	7502	X-RAY DIFFRACTION	98.3633
2.694-2.777	0.283	382	0.246	7326	X-RAY DIFFRACTION	99.3043
2.777-2.868	0.272	379	0.234	7110	X-RAY DIFFRACTION	99.35
2.868-2.969	0.255	354	0.22	6887	X-RAY DIFFRACTION	99.5326
2.969-3.081	0.266	343	0.209	6683	X-RAY DIFFRACTION	99.702
3.081-3.207	0.22	288	0.188	6424	X-RAY DIFFRACTION	99.5846
3.207-3.349	0.232	334	0.191	6173	X-RAY DIFFRACTION	99.4194
3.349-3.512	0.236	298	0.192	5823	X-RAY DIFFRACTION	98.7258
3.512-3.702	0.238	293	0.194	5574	X-RAY DIFFRACTION	99.2388
3.702-3.927	0.234	255	0.19	5327	X-RAY DIFFRACTION	99.3238
3.927-4.198	0.208	275	0.181	5011	X-RAY DIFFRACTION	99.5293
4.198-4.534	0.194	226	0.171	4628	X-RAY DIFFRACTION	99.3044
4.534-4.966	0.17	216	0.156	4234	X-RAY DIFFRACTION	98.7572
4.966-5.551	0.224	209	0.191	3853	X-RAY DIFFRACTION	98.5683
5.551-6.408	0.253	181	0.231	3446	X-RAY DIFFRACTION	99.3699
6.408-7.845	0.221	153	0.212	2923	X-RAY DIFFRACTION	99.6114
7.845-11.078	0.198	116	0.181	2269	X-RAY DIFFRACTION	98.9216
11.078-90	0.206	80		1281	X-RAY DIFFRACTION	98.5518

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	0.3862	-0.0852	-0.0684	0.2136	-0.0339	0.3767	0.0713	0.1315	0.0125	-0.0226	-0.0733	0.0158	-0.0182	-0.0368	0.002	0.0527	0.0393	-0.0793	0.0984	-0.0336	0.1668	21.7521	1.5514	18.0499
2	0.4797	0.0371	-0.0212	0.0546	0.0236	0.3475	0.0199	-0.0113	0.0631	-0.0102	-0.032	-0.0152	-0.0664	-0.0095	0.0122	0.0572	0.0153	-0.0785	0.0518	0.0099	0.1808	25.7022	24.1334	36.4372
3	0.5521	0.0743	0.2055	0.0306	0.0832	0.2267	-0.0066	-0.1063	-0.0135	-0.0075	0.0064	0.0028	-0.0162	0.0177	0.0002	0.0435	0.0132	-0.082	0.0758	-0.0232	0.1598	32.8584	13.7165	62.8088
4	0.7071	-0.1505	0.095	0.061	-0.0776	0.1619	-0.003	-0.0724	-0.1481	-0.0028	-0.0117	0.0283	0	0.0151	0.0148	0.035	-0.0117	-0.0726	0.0581	0.0344	0.1949	32.0824	-15.6798	61.1584
5	0.6015	-0.1125	-0.129	0.096	-0.0126	0.1989	0.0162	0.1001	-0.1617	0.0039	-0.0222	0.0411	-0.0066	0.0015	0.006	0.0363	0.0026	-0.0889	0.0311	-0.036	0.2581	25.0027	-23.2969	33.5307
6	0.5746	0.0198	-0.1449	0.2135	0.0866	0.1965	-0.0027	-0.1606	-0.0384	-0.0127	0.0297	-0.0275	0.0067	0.0482	-0.027	0.0477	0.0136	-0.08	0.0884	-0.0025	0.1568	90.2447	-17.7667	45.5452
7	0.3492	-0.1205	-0.2461	0.3479	0.07	0.1981	-0.0174	-0.0894	0.1395	0.0227	0.0577	-0.005	-0.0093	0.0619	-0.0403	0.0251	-0.0029	-0.0527	0.0843	-0.0798	0.2355	91.6842	11.712	49.33
8	0.5103	-0.0374	-0.1298	0.0726	0.1853	0.4852	0.0807	0.1041	0.1868	-0.0025	0.0009	-0.0459	-0.0215	-0.0169	-0.0816	0.0216	0.0103	-0.0176	0.0238	0.057	0.2596	85.9026	23.9102	22.7485
9	0.8055	0.0125	-0.1076	0.3465	-0.0438	0.1591	0.0677	0.1621	0.0448	0.0297	-0.0228	-0.0001	-0.0036	-0.0352	-0.0449	0.0349	0.0318	-0.0366	0.1197	0.0324	0.1046	80.7025	2.5397	3.527
10	0.5635	-0.0979	-0.0446	0.2352	-0.0535	0.5805	0.0391	0.0433	-0.0987	0.0001	0.0073	0.03	0.0298	-0.022	-0.0463	0.0334	0.0174	-0.0702	0.0843	-0.0286	0.1535	83.6523	-22.9508	17.3559

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION / Selection: ALL

ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	AAA	A	19 - 297	3 - 281
2	2	BBB	B	19 - 296	3 - 280
3	3	CCC	C	18 - 297	2 - 281
4	4	DDD	D	18 - 297	2 - 281
5	5	EEE	E	18 - 296	2 - 280
6	6	FFF	F	19 - 299	3 - 283
7	7	GGG	G	18 - 298	2 - 282
8	8	HHH	H	18 - 296	2 - 280
9	9	III	I	19 - 296	3 - 280
10	10	JJJ	J	18 - 296	2 - 280

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