PDB-8tov: HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffol...

ID or keywords:

Entry

Database: PDB / ID: 8tov

Title

HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor

Components

Matrix protein p17

Keywords

VIRAL PROTEIN / HIV-1 / Human Immunodeficiency Virus / Capsid / HIV-CA / Capsid Inhibitor / HIV Restriction

Function / homology

Function and homology information

viral budding via host ESCRT complex / host multivesicular body / viral nucleocapsid / viral translational frameshifting / host cell nucleus / host cell plasma membrane / virion membrane / structural molecule activity / RNA binding / zinc ion binding / membrane
Similarity search - Function

Biological species

Human immunodeficiency virus 1

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Goldstone, D.C. / Barnett, M.J. / Taka, J.R.H.

Funding support

1items

Citation

Journal: J.Med.Chem. / Year: 2023
Title: Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators.
Authors: Xu, S. / Sun, L. / Barnett, M. / Zhang, X. / Ding, D. / Gattu, A. / Shi, D. / Taka, J.R.H. / Shen, W. / Jiang, X. / Cocklin, S. / De Clercq, E. / Pannecouque, C. / Goldstone, D.C. / Liu, X. / Dick, A. / Zhan, P.

History

Deposition	Aug 4, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 20, 2023	Provider: repository / Type: Initial release
Revision 1.1	Dec 27, 2023	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.2	Nov 6, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8tov.cif.gz	505.4 KB	Display	PDBx/mmCIF format
PDB format	pdb8tov.ent.gz	403.7 KB	Display	PDB format
PDBx/mmJSON format	8tov.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8tov_validation.pdf.gz	4.6 MB	Display	wwPDB validaton report
Full document	8tov_full_validation.pdf.gz	4.7 MB	Display
Data in XML	8tov_validation.xml.gz	103.2 KB	Display
Data in CIF	8tov_validation.cif.gz	126.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/to/8tov ftp://data.pdbj.org/pub/pdb/validation_reports/to/8tov	HTTPS FTP

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Related structure data

Related structure data	8tqpC 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	#163 - Jul 2013 HIV Capsid similarity (5) #87 - Mar 2007 Zinc Fingers similarity (2)

Deposited unit

G: Matrix protein p17

I: Matrix protein p17

J: Matrix protein p17

K: Matrix protein p17

L: Matrix protein p17

H: Matrix protein p17

A: Matrix protein p17

B: Matrix protein p17

C: Matrix protein p17

D: Matrix protein p17

E: Matrix protein p17

F: Matrix protein p17

hetero molecules

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

1

G: Matrix protein p17

I: Matrix protein p17

J: Matrix protein p17

K: Matrix protein p17

L: Matrix protein p17

H: Matrix protein p17

hetero molecules

defined by author&software
158 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: Matrix protein p17

B: Matrix protein p17

C: Matrix protein p17

D: Matrix protein p17

E: Matrix protein p17

F: Matrix protein p17

hetero molecules

defined by author&software
158 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	91.174, 91.326, 117.518
Angle α, β, γ (deg.)	78.816, 87.196, 60.116
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Beg auth comp-ID: PRO / Beg label comp-ID: PRO / Auth asym-ID: G / 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	GLN	GLN	1 - 219	1 - 219
2	1	1	GLN	GLN	1 - 219	1 - 219
3	2	2	GLN	GLN	1 - 219	1 - 219
4	2	2	GLN	GLN	1 - 219	1 - 219
5	3	3	GLN	GLN	1 - 219	1 - 219
6	3	3	GLN	GLN	1 - 219	1 - 219
7	4	4	GLN	GLN	1 - 219	1 - 219
8	4	4	GLN	GLN	1 - 219	1 - 219
9	5	5	GLN	GLN	1 - 219	1 - 219
10	5	5	GLN	GLN	1 - 219	1 - 219
11	6	6	GLN	GLN	1 - 219	1 - 219
12	6	6	GLN	GLN	1 - 219	1 - 219
13	7	7	GLN	GLN	1 - 219	1 - 219
14	7	7	GLN	GLN	1 - 219	1 - 219
15	8	8	GLN	GLN	1 - 219	1 - 219
16	8	8	GLN	GLN	1 - 219	1 - 219
17	9	9	GLN	GLN	1 - 219	1 - 219
18	9	9	GLN	GLN	1 - 219	1 - 219
19	10	10	GLN	GLN	1 - 219	1 - 219
20	10	10	GLN	GLN	1 - 219	1 - 219
21	11	11	GLN	GLN	1 - 219	1 - 219
22	11	11	GLN	GLN	1 - 219	1 - 219
23	12	12	GLN	GLN	1 - 219	1 - 219
24	12	12	GLN	GLN	1 - 219	1 - 219
25	13	13	GLN	GLN	1 - 219	1 - 219
26	13	13	GLN	GLN	1 - 219	1 - 219
27	14	14	GLN	GLN	1 - 219	1 - 219
28	14	14	GLN	GLN	1 - 219	1 - 219
29	15	15	GLN	GLN	1 - 219	1 - 219
30	15	15	GLN	GLN	1 - 219	1 - 219
31	16	16	GLN	GLN	1 - 219	1 - 219
32	16	16	GLN	GLN	1 - 219	1 - 219
33	17	17	GLN	GLN	1 - 219	1 - 219
34	17	17	GLN	GLN	1 - 219	1 - 219
35	18	18	GLN	GLN	1 - 219	1 - 219
36	18	18	GLN	GLN	1 - 219	1 - 219
37	19	19	GLN	GLN	1 - 219	1 - 219
38	19	19	GLN	GLN	1 - 219	1 - 219
39	20	20	GLN	GLN	1 - 219	1 - 219
40	20	20	GLN	GLN	1 - 219	1 - 219
41	21	21	GLN	GLN	1 - 219	1 - 219
42	21	21	GLN	GLN	1 - 219	1 - 219
43	22	22	GLN	GLN	1 - 219	1 - 219
44	22	22	GLN	GLN	1 - 219	1 - 219
45	23	23	GLN	GLN	1 - 219	1 - 219
46	23	23	GLN	GLN	1 - 219	1 - 219
47	24	24	GLN	GLN	1 - 219	1 - 219
48	24	24	GLN	GLN	1 - 219	1 - 219
49	25	25	GLN	GLN	1 - 219	1 - 219
50	25	25	GLN	GLN	1 - 219	1 - 219
51	26	26	GLN	GLN	1 - 219	1 - 219
52	26	26	GLN	GLN	1 - 219	1 - 219
53	27	27	GLN	GLN	1 - 219	1 - 219
54	27	27	GLN	GLN	1 - 219	1 - 219
55	28	28	GLN	GLN	1 - 219	1 - 219
56	28	28	GLN	GLN	1 - 219	1 - 219
57	29	29	GLN	GLN	1 - 219	1 - 219
58	29	29	GLN	GLN	1 - 219	1 - 219
59	30	30	GLN	GLN	1 - 219	1 - 219
60	30	30	GLN	GLN	1 - 219	1 - 219
61	31	31	GLN	GLN	1 - 219	1 - 219
62	31	31	GLN	GLN	1 - 219	1 - 219
63	32	32	GLN	GLN	1 - 219	1 - 219
64	32	32	GLN	GLN	1 - 219	1 - 219
65	33	33	GLN	GLN	1 - 219	1 - 219
66	33	33	GLN	GLN	1 - 219	1 - 219
67	34	34	GLN	GLN	1 - 219	1 - 219
68	34	34	GLN	GLN	1 - 219	1 - 219
69	35	35	GLN	GLN	1 - 219	1 - 219
70	35	35	GLN	GLN	1 - 219	1 - 219
71	36	36	GLN	GLN	1 - 219	1 - 219
72	36	36	GLN	GLN	1 - 219	1 - 219
73	37	37	GLN	GLN	1 - 219	1 - 219
74	37	37	GLN	GLN	1 - 219	1 - 219
75	38	38	GLN	GLN	1 - 219	1 - 219
76	38	38	GLN	GLN	1 - 219	1 - 219
77	39	39	GLN	GLN	1 - 219	1 - 219
78	39	39	GLN	GLN	1 - 219	1 - 219
79	40	40	GLN	GLN	1 - 219	1 - 219
80	40	40	GLN	GLN	1 - 219	1 - 219
81	41	41	GLN	GLN	1 - 219	1 - 219
82	41	41	GLN	GLN	1 - 219	1 - 219
83	42	42	GLN	GLN	1 - 219	1 - 219
84	42	42	GLN	GLN	1 - 219	1 - 219
85	43	43	GLN	GLN	1 - 219	1 - 219
86	43	43	GLN	GLN	1 - 219	1 - 219
87	44	44	GLN	GLN	1 - 219	1 - 219
88	44	44	GLN	GLN	1 - 219	1 - 219
89	45	45	GLN	GLN	1 - 219	1 - 219
90	45	45	GLN	GLN	1 - 219	1 - 219
91	46	46	GLN	GLN	1 - 219	1 - 219
92	46	46	GLN	GLN	1 - 219	1 - 219
93	47	47	GLN	GLN	1 - 219	1 - 219
94	47	47	GLN	GLN	1 - 219	1 - 219
95	48	48	GLN	GLN	1 - 219	1 - 219
96	48	48	GLN	GLN	1 - 219	1 - 219
97	49	49	GLN	GLN	1 - 219	1 - 219
98	49	49	GLN	GLN	1 - 219	1 - 219
99	50	50	GLN	GLN	1 - 219	1 - 219
100	50	50	GLN	GLN	1 - 219	1 - 219
101	51	51	GLN	GLN	1 - 219	1 - 219
102	51	51	GLN	GLN	1 - 219	1 - 219
103	52	52	GLN	GLN	1 - 219	1 - 219
104	52	52	GLN	GLN	1 - 219	1 - 219
105	53	53	CYS	CYS	1 - 218	1 - 218
106	53	53	CYS	CYS	1 - 218	1 - 218
107	54	54	CYS	CYS	1 - 218	1 - 218
108	54	54	CYS	CYS	1 - 218	1 - 218
109	55	55	GLN	GLN	1 - 219	1 - 219
110	55	55	GLN	GLN	1 - 219	1 - 219
111	56	56	GLN	GLN	1 - 219	1 - 219
112	56	56	GLN	GLN	1 - 219	1 - 219
113	57	57	GLN	GLN	1 - 219	1 - 219
114	57	57	GLN	GLN	1 - 219	1 - 219
115	58	58	GLN	GLN	1 - 219	1 - 219
116	58	58	GLN	GLN	1 - 219	1 - 219
117	59	59	GLN	GLN	1 - 219	1 - 219
118	59	59	GLN	GLN	1 - 219	1 - 219
119	60	60	GLN	GLN	1 - 219	1 - 219
120	60	60	GLN	GLN	1 - 219	1 - 219
121	61	61	CYS	CYS	1 - 218	1 - 218
122	61	61	CYS	CYS	1 - 218	1 - 218
123	62	62	CYS	CYS	1 - 218	1 - 218
124	62	62	CYS	CYS	1 - 218	1 - 218
125	63	63	CYS	CYS	1 - 218	1 - 218
126	63	63	CYS	CYS	1 - 218	1 - 218
127	64	64	CYS	CYS	1 - 218	1 - 218
128	64	64	CYS	CYS	1 - 218	1 - 218
129	65	65	CYS	CYS	1 - 218	1 - 218
130	65	65	CYS	CYS	1 - 218	1 - 218
131	66	66	GLN	GLN	1 - 219	1 - 219
132	66	66	GLN	GLN	1 - 219	1 - 219

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
47	Local NCS retraints between domains: 93 94
48	Local NCS retraints between domains: 95 96
49	Local NCS retraints between domains: 97 98
50	Local NCS retraints between domains: 99 100
51	Local NCS retraints between domains: 101 102
52	Local NCS retraints between domains: 103 104
53	Local NCS retraints between domains: 105 106
54	Local NCS retraints between domains: 107 108
55	Local NCS retraints between domains: 109 110
56	Local NCS retraints between domains: 111 112
57	Local NCS retraints between domains: 113 114
58	Local NCS retraints between domains: 115 116
59	Local NCS retraints between domains: 117 118
60	Local NCS retraints between domains: 119 120
61	Local NCS retraints between domains: 121 122
62	Local NCS retraints between domains: 123 124
63	Local NCS retraints between domains: 125 126
64	Local NCS retraints between domains: 127 128
65	Local NCS retraints between domains: 129 130
66	Local NCS retraints between domains: 131 132

#1: Protein	Matrix protein p17 Mass: 25461.271 Da / Num. of mol.: 12 / Mutation: A14C, E45C, W184A, M185A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Human immunodeficiency virus 1 / Strain: NL4-3 / Plasmid: pET22b / Production host: Escherichia coli (E. coli) / Strain (production host): LOBSTR(DE3) / References: UniProt: D2ECE2
#2: Chemical	ChemComp-J6U / 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide Mass: 821.869 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₃₈H₃₇F₂N₇O₈S₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 311 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.72 Å³/Da / Density % sol: 54.78 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / Details: Morpheus D11

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Data collection

Diffraction	Mean temperature: 110 K / Serial crystal experiment: N
Diffraction source	Source: SEALED TUBE / Type: RIGAKU PhotonJet-S / Wavelength: 1.5406 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Jan 1, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5406 Å / Relative weight: 1
Reflection	Resolution: 2.7→15.972 Å / Num. obs: 87509 / % possible obs: 99 % / Redundancy: 4.7 % / CC_1/2: 0.979 / Net I/σ(I): 8.6
Reflection shell	Resolution: 2.7→2.75 Å / Redundancy: 4.5 % / Num. unique obs: 4500 / CC_1/2: 0.522 / % possible all: 99.7

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0419	refinement
CrysalisPro		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.7→15.972 Å / Cor.coef. F_o:F_c: 0.926 / Cor.coef. F_o:F_c free: 0.887 / WR_factor R_free: 0.232 / WR_factor R_work: 0.192 / SU B: 13.401 / SU ML: 0.267 / Average fsc free: 0.9563 / Average fsc work: 0.9685 / Cross valid method: FREE R-VALUE / ESU R: 1.228 / ESU R Free: 0.348
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2601	4195	4.8 %
R_work	0.2197	83198	-
all	0.222	-	-
obs	-	87393	98.82 %

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: 43.761 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.103 Å²	0.234 Å²	-0.113 Å²
2-	-	-0.149 Å²	-0.125 Å²
3-	-	-	0.507 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→15.972 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18592	0	684	311	19587

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.012	19790
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	18589
X-RAY DIFFRACTION	r_angle_refined_deg	1.376	1.66	27024
X-RAY DIFFRACTION	r_angle_other_deg	0.43	1.569	42973
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.799	5	2400
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	27.402	6.667	108
X-RAY DIFFRACTION	r_dihedral_angle_other_2_deg	2.969	10	12
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.451	10	3174
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	14.364	10	753
X-RAY DIFFRACTION	r_chiral_restr	0.072	0.2	3050
X-RAY DIFFRACTION	r_chiral_restr_other	0.049	0.2	13
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	22529
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4015
X-RAY DIFFRACTION	r_nbd_refined	0.228	0.2	4700
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.192	0.2	16764
X-RAY DIFFRACTION	r_nbtor_refined	0.183	0.2	10332
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.077	0.2	9868
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.119	0.2	471
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.089	0.2	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.147	0.2	19
X-RAY DIFFRACTION	r_nbd_other	0.218	0.2	82
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.189	0.2	6
X-RAY DIFFRACTION	r_mcbond_it	4.702	4.349	9684
X-RAY DIFFRACTION	r_mcbond_other	4.702	4.349	9684
X-RAY DIFFRACTION	r_mcangle_it	7.202	7.786	12032
X-RAY DIFFRACTION	r_mcangle_other	7.201	7.786	12033
X-RAY DIFFRACTION	r_scbond_it	4.909	4.727	10106
X-RAY DIFFRACTION	r_scbond_other	4.909	4.727	10107
X-RAY DIFFRACTION	r_scangle_it	7.501	8.554	14984
X-RAY DIFFRACTION	r_scangle_other	7.501	8.554	14985
X-RAY DIFFRACTION	r_lrange_it	10.065	41.361	22983
X-RAY DIFFRACTION	r_lrange_other	10.065	41.366	22977
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.05	0.05	6274
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.056	0.05	6393
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.051	0.05	6356
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.049	0.05	6239
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.058	0.05	6241
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.058	0.05	6137
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.069	0.05	6168
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.059	0.05	6116
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.066	0.05	6138
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.066	0.05	6135
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.062	0.05	6130
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.046	0.05	6324
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.032	0.05	6392
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.028	0.05	6304
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.032	0.05	6298
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.062	0.05	6044
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.056	0.05	6171
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.061	0.05	6069
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.063	0.05	6092
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.059	0.05	6083
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.061	0.05	6076
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.047	0.05	6418
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.05	0.05	6310
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.054	0.05	6286
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.075	0.05	6067
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.073	0.05	6149
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.066	0.05	6151
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.07	0.05	6128
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.07	0.05	6121
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.068	0.05	6114
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.035	0.05	6342
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.037	0.05	6343
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.061	0.05	6122
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.063	0.05	6213
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.061	0.05	6162
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.059	0.05	6184
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.062	0.05	6151
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.057	0.05	6169
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.05	0.05	6353
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.064	0.05	6001
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.057	0.05	6113
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.058	0.05	6050
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.059	0.05	6056
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.058	0.05	6082
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.059	0.05	6039
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.065	0.05	6021
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.058	0.05	6103
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.059	0.05	6048
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.063	0.05	6079
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.059	0.05	6048
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.058	0.05	6060
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.045	0.05	6444
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.039	0.05	6476
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.038	0.05	6518
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.051	0.05	6525
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.042	0.05	6541
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.045	0.05	6484
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.035	0.05	6519
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.047	0.05	6509
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.041	0.05	6503
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.048	0.05	6549
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.048	0.05	6533
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.044	0.05	6517
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.045	0.05	6564
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.038	0.05	6579
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.04	0.05	6580

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	G	X-RAY DIFFRACTION	Local ncs	0.04988	0.0501
1	2	G	X-RAY DIFFRACTION	Local ncs	0.04988	0.0501
2	3	G	X-RAY DIFFRACTION	Local ncs	0.05595	0.0501
2	4	G	X-RAY DIFFRACTION	Local ncs	0.05595	0.0501
3	5	G	X-RAY DIFFRACTION	Local ncs	0.05117	0.0501
3	6	G	X-RAY DIFFRACTION	Local ncs	0.05117	0.0501
4	7	G	X-RAY DIFFRACTION	Local ncs	0.04877	0.0501
4	8	G	X-RAY DIFFRACTION	Local ncs	0.04877	0.0501
5	9	G	X-RAY DIFFRACTION	Local ncs	0.05758	0.0501
5	10	G	X-RAY DIFFRACTION	Local ncs	0.05758	0.0501
6	11	G	X-RAY DIFFRACTION	Local ncs	0.05824	0.0501
6	12	G	X-RAY DIFFRACTION	Local ncs	0.05824	0.0501
7	13	G	X-RAY DIFFRACTION	Local ncs	0.06948	0.0501
7	14	G	X-RAY DIFFRACTION	Local ncs	0.06948	0.0501
8	15	G	X-RAY DIFFRACTION	Local ncs	0.0592	0.0501
8	16	G	X-RAY DIFFRACTION	Local ncs	0.0592	0.0501
9	17	G	X-RAY DIFFRACTION	Local ncs	0.0664	0.0501
9	18	G	X-RAY DIFFRACTION	Local ncs	0.0664	0.0501
10	19	G	X-RAY DIFFRACTION	Local ncs	0.06563	0.0501
10	20	G	X-RAY DIFFRACTION	Local ncs	0.06563	0.0501
11	21	G	X-RAY DIFFRACTION	Local ncs	0.06176	0.0501
11	22	G	X-RAY DIFFRACTION	Local ncs	0.06176	0.0501
12	23	G	X-RAY DIFFRACTION	Local ncs	0.04602	0.0501
12	24	G	X-RAY DIFFRACTION	Local ncs	0.04602	0.0501
13	25	G	X-RAY DIFFRACTION	Local ncs	0.03191	0.0501
13	26	G	X-RAY DIFFRACTION	Local ncs	0.03191	0.0501
14	27	G	X-RAY DIFFRACTION	Local ncs	0.02751	0.0501
14	28	G	X-RAY DIFFRACTION	Local ncs	0.02751	0.0501
15	29	G	X-RAY DIFFRACTION	Local ncs	0.0318	0.0501
15	30	G	X-RAY DIFFRACTION	Local ncs	0.0318	0.0501
16	31	G	X-RAY DIFFRACTION	Local ncs	0.06244	0.0501
16	32	G	X-RAY DIFFRACTION	Local ncs	0.06244	0.0501
17	33	G	X-RAY DIFFRACTION	Local ncs	0.05586	0.0501
17	34	G	X-RAY DIFFRACTION	Local ncs	0.05586	0.0501
18	35	G	X-RAY DIFFRACTION	Local ncs	0.06083	0.0501
18	36	G	X-RAY DIFFRACTION	Local ncs	0.06083	0.0501
19	37	G	X-RAY DIFFRACTION	Local ncs	0.0632	0.0501
19	38	G	X-RAY DIFFRACTION	Local ncs	0.0632	0.0501
20	39	G	X-RAY DIFFRACTION	Local ncs	0.05946	0.0501
20	40	G	X-RAY DIFFRACTION	Local ncs	0.05946	0.0501
21	41	G	X-RAY DIFFRACTION	Local ncs	0.06061	0.0501
21	42	G	X-RAY DIFFRACTION	Local ncs	0.06061	0.0501
22	43	G	X-RAY DIFFRACTION	Local ncs	0.04675	0.0501
22	44	G	X-RAY DIFFRACTION	Local ncs	0.04675	0.0501
23	45	G	X-RAY DIFFRACTION	Local ncs	0.04962	0.0501
23	46	G	X-RAY DIFFRACTION	Local ncs	0.04962	0.0501
24	47	G	X-RAY DIFFRACTION	Local ncs	0.05373	0.0501
24	48	G	X-RAY DIFFRACTION	Local ncs	0.05373	0.0501
25	49	G	X-RAY DIFFRACTION	Local ncs	0.07456	0.0501
25	50	G	X-RAY DIFFRACTION	Local ncs	0.07456	0.0501
26	51	G	X-RAY DIFFRACTION	Local ncs	0.07289	0.0501
26	52	G	X-RAY DIFFRACTION	Local ncs	0.07289	0.0501
27	53	G	X-RAY DIFFRACTION	Local ncs	0.06552	0.0501
27	54	G	X-RAY DIFFRACTION	Local ncs	0.06552	0.0501
28	55	G	X-RAY DIFFRACTION	Local ncs	0.06961	0.0501
28	56	G	X-RAY DIFFRACTION	Local ncs	0.06961	0.0501
29	57	G	X-RAY DIFFRACTION	Local ncs	0.07003	0.0501
29	58	G	X-RAY DIFFRACTION	Local ncs	0.07003	0.0501
30	59	G	X-RAY DIFFRACTION	Local ncs	0.06815	0.0501
30	60	G	X-RAY DIFFRACTION	Local ncs	0.06815	0.0501
31	61	G	X-RAY DIFFRACTION	Local ncs	0.03502	0.0501
31	62	G	X-RAY DIFFRACTION	Local ncs	0.03502	0.0501
32	63	G	X-RAY DIFFRACTION	Local ncs	0.03742	0.0501
32	64	G	X-RAY DIFFRACTION	Local ncs	0.03742	0.0501
33	65	G	X-RAY DIFFRACTION	Local ncs	0.06105	0.0501
33	66	G	X-RAY DIFFRACTION	Local ncs	0.06105	0.0501
34	67	G	X-RAY DIFFRACTION	Local ncs	0.06338	0.0501
34	68	G	X-RAY DIFFRACTION	Local ncs	0.06338	0.0501
35	69	G	X-RAY DIFFRACTION	Local ncs	0.06132	0.0501
35	70	G	X-RAY DIFFRACTION	Local ncs	0.06132	0.0501
36	71	G	X-RAY DIFFRACTION	Local ncs	0.05877	0.0501
36	72	G	X-RAY DIFFRACTION	Local ncs	0.05877	0.0501
37	73	G	X-RAY DIFFRACTION	Local ncs	0.06166	0.0501
37	74	G	X-RAY DIFFRACTION	Local ncs	0.06166	0.0501
38	75	G	X-RAY DIFFRACTION	Local ncs	0.05713	0.0501
38	76	G	X-RAY DIFFRACTION	Local ncs	0.05713	0.0501
39	77	G	X-RAY DIFFRACTION	Local ncs	0.05029	0.0501
39	78	G	X-RAY DIFFRACTION	Local ncs	0.05029	0.0501
40	79	G	X-RAY DIFFRACTION	Local ncs	0.06368	0.0501
40	80	G	X-RAY DIFFRACTION	Local ncs	0.06368	0.0501
41	81	G	X-RAY DIFFRACTION	Local ncs	0.05724	0.0501
41	82	G	X-RAY DIFFRACTION	Local ncs	0.05724	0.0501
42	83	G	X-RAY DIFFRACTION	Local ncs	0.05796	0.0501
42	84	G	X-RAY DIFFRACTION	Local ncs	0.05796	0.0501
43	85	G	X-RAY DIFFRACTION	Local ncs	0.05939	0.0501
43	86	G	X-RAY DIFFRACTION	Local ncs	0.05939	0.0501
44	87	G	X-RAY DIFFRACTION	Local ncs	0.05802	0.0501
44	88	G	X-RAY DIFFRACTION	Local ncs	0.05802	0.0501
45	89	G	X-RAY DIFFRACTION	Local ncs	0.05912	0.0501
45	90	G	X-RAY DIFFRACTION	Local ncs	0.05912	0.0501
46	91	G	X-RAY DIFFRACTION	Local ncs	0.06489	0.0501
46	92	G	X-RAY DIFFRACTION	Local ncs	0.06489	0.0501
47	93	G	X-RAY DIFFRACTION	Local ncs	0.05766	0.0501
47	94	G	X-RAY DIFFRACTION	Local ncs	0.05766	0.0501
48	95	G	X-RAY DIFFRACTION	Local ncs	0.05928	0.0501
48	96	G	X-RAY DIFFRACTION	Local ncs	0.05928	0.0501
49	97	G	X-RAY DIFFRACTION	Local ncs	0.06324	0.0501
49	98	G	X-RAY DIFFRACTION	Local ncs	0.06324	0.0501
50	99	G	X-RAY DIFFRACTION	Local ncs	0.0595	0.0501
50	100	G	X-RAY DIFFRACTION	Local ncs	0.0595	0.0501
51	101	G	X-RAY DIFFRACTION	Local ncs	0.0583	0.0501
51	102	G	X-RAY DIFFRACTION	Local ncs	0.0583	0.0501
52	103	G	X-RAY DIFFRACTION	Local ncs	0.04519	0.0501
52	104	G	X-RAY DIFFRACTION	Local ncs	0.04519	0.0501
53	105	G	X-RAY DIFFRACTION	Local ncs	0.03874	0.0501
53	106	G	X-RAY DIFFRACTION	Local ncs	0.03874	0.0501
54	107	G	X-RAY DIFFRACTION	Local ncs	0.03841	0.0501
54	108	G	X-RAY DIFFRACTION	Local ncs	0.03841	0.0501
55	109	G	X-RAY DIFFRACTION	Local ncs	0.05065	0.0501
55	110	G	X-RAY DIFFRACTION	Local ncs	0.05065	0.0501
56	111	G	X-RAY DIFFRACTION	Local ncs	0.04161	0.0501
56	112	G	X-RAY DIFFRACTION	Local ncs	0.04161	0.0501
57	113	G	X-RAY DIFFRACTION	Local ncs	0.04499	0.0501
57	114	G	X-RAY DIFFRACTION	Local ncs	0.04499	0.0501
58	115	G	X-RAY DIFFRACTION	Local ncs	0.03493	0.0501
58	116	G	X-RAY DIFFRACTION	Local ncs	0.03493	0.0501
59	117	G	X-RAY DIFFRACTION	Local ncs	0.04696	0.0501
59	118	G	X-RAY DIFFRACTION	Local ncs	0.04696	0.0501
60	119	G	X-RAY DIFFRACTION	Local ncs	0.041	0.0501
60	120	G	X-RAY DIFFRACTION	Local ncs	0.041	0.0501
61	121	G	X-RAY DIFFRACTION	Local ncs	0.04767	0.0501
61	122	G	X-RAY DIFFRACTION	Local ncs	0.04767	0.0501
62	123	G	X-RAY DIFFRACTION	Local ncs	0.04799	0.0501
62	124	G	X-RAY DIFFRACTION	Local ncs	0.04799	0.0501
63	125	G	X-RAY DIFFRACTION	Local ncs	0.04396	0.0501
63	126	G	X-RAY DIFFRACTION	Local ncs	0.04396	0.0501
64	127	G	X-RAY DIFFRACTION	Local ncs	0.04521	0.0501
64	128	G	X-RAY DIFFRACTION	Local ncs	0.04521	0.0501
65	129	G	X-RAY DIFFRACTION	Local ncs	0.03791	0.0501
65	130	G	X-RAY DIFFRACTION	Local ncs	0.03791	0.0501
66	131	G	X-RAY DIFFRACTION	Local ncs	0.0397	0.05011
66	132	G	X-RAY DIFFRACTION	Local ncs	0.0397	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
2.7-2.768	0.318	346	0.324	6015	0.323	6382	0.939	0.946	99.6709	0.297
2.768-2.842	0.318	306	0.289	5885	0.29	6208	0.943	0.955	99.7262	0.263
2.842-2.921	0.314	287	0.276	5694	0.278	5995	0.943	0.958	99.7665	0.242
2.921-3.008	0.284	260	0.257	5593	0.258	5868	0.949	0.962	99.7444	0.226
3.008-3.103	0.319	270	0.256	5417	0.259	5699	0.944	0.962	99.7894	0.223
3.103-3.208	0.261	302	0.237	5190	0.239	5509	0.96	0.967	99.6914	0.211
3.208-3.323	0.278	257	0.234	5022	0.236	5298	0.953	0.968	99.6414	0.207
3.323-3.453	0.288	261	0.232	4915	0.235	5203	0.95	0.969	99.4811	0.205
3.453-3.599	0.318	243	0.236	4621	0.239	4891	0.947	0.971	99.448	0.212
3.599-3.765	0.271	224	0.245	4497	0.246	4746	0.964	0.97	99.4732	0.223
3.765-3.956	0.246	218	0.225	4282	0.226	4554	0.966	0.97	98.8142	0.199
3.956-4.18	0.258	165	0.199	4057	0.201	4272	0.96	0.977	98.8296	0.172
4.18-4.447	0.207	159	0.179	3806	0.18	3988	0.974	0.98	99.4233	0.165
4.447-4.773	0.236	185	0.186	3576	0.189	3803	0.973	0.981	98.8956	0.165
4.773-5.182	0.193	178	0.177	3272	0.178	3485	0.981	0.984	98.9957	0.163
5.182-5.719	0.261	181	0.205	3010	0.208	3217	0.966	0.978	99.1918	0.187
5.719-6.467	0.236	146	0.195	2676	0.197	2856	0.972	0.98	98.8095	0.177
6.467-7.615	0.227	97	0.187	2392	0.188	2524	0.969	0.981	98.6133	0.169
7.615-9.721	0.177	82	0.156	1903	0.157	2023	0.981	0.987	98.1216	0.149
9.721-15.972	0.167	28	0.174	1376	0.174	1469	0.987	0.986	95.5752	0.172

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