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

Basic information

• Entry: Database: PDB / ID: 8tqp
• Title: HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor
• Components: Gag polyprotein
• Keywords: VIRAL PROTEIN / HIV-1 / Human Immunodeficiency Virus / Capsid / HIV-CA / Capsid Inhibitor / HIV Restriction

Function / homology

Function:

viral nucleocapsid / host cell cytoplasm / viral translational frameshifting / host cell nucleus / virion membrane / structural molecule activity / RNA binding / zinc ion binding / ATP binding

Domain/homology:

: / gag protein p24 N-terminal domain / Immunodeficiency lentiviral matrix, N-terminal / gag gene protein p17 (matrix protein) / Matrix protein, lentiviral and alpha-retroviral, N-terminal / Retroviral nucleocapsid Gag protein p24, C-terminal domain / Gag protein p24 C-terminal domain / Retrovirus capsid, C-terminal / Retroviral matrix protein / Retrovirus capsid, N-terminal / Zinc knuckle / Zinc finger, CCHC-type superfamily / Zinc finger, CCHC-type / Zinc finger CCHC-type profile.

Component:

Chem-K3L / Gag polyprotein

• Biological species: Human immunodeficiency virus 1
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.9 Å
• Authors: Goldstone, D.C. / Barnett, M.J. / Taka, J.R.H.

Funding support

1items

Organization	Grant number	Country
Not funded

• 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 8, 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.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

Assembly

Deposited unit

A: Gag polyprotein

B: Gag polyprotein

C: Gag polyprotein

D: Gag polyprotein

E: Gag polyprotein

F: Gag polyprotein

G: Gag polyprotein

I: Gag polyprotein

J: Gag polyprotein

K: Gag polyprotein

L: Gag polyprotein

H: Gag polyprotein

hetero molecules

Summary:

• 314 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	313,968	24
Polymers	305,535	12
Non-polymers	8,433	12
Water	3,279	182

1

A: Gag polyprotein

B: Gag polyprotein

C: Gag polyprotein

D: Gag polyprotein

E: Gag polyprotein

F: Gag polyprotein

hetero molecules

Summary:

• defined by author&software
• 157 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	156,984	12
Polymers	152,768	6
Non-polymers	4,216	6
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	15730 Å2
ΔGint	-112 kcal/mol
Surface area	58470 Å2
Method	PISA

2

G: Gag polyprotein

I: Gag polyprotein

J: Gag polyprotein

K: Gag polyprotein

L: Gag polyprotein

H: Gag polyprotein

hetero molecules

Summary:

• defined by author&software
• 157 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	156,984	12
Polymers	152,768	6
Non-polymers	4,216	6
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	14430 Å2
ΔGint	-113 kcal/mol
Surface area	56050 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	89.845, 89.956, 115.400
Angle α, β, γ (deg.)	87.012, 78.394, 60.335
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

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

NCS domain segments:

Beg auth comp-ID: PRO / Beg label comp-ID: PRO / 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	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	GLN	GLN	1 - 219	1 - 219
106	53	53	GLN	GLN	1 - 219	1 - 219
107	54	54	GLN	GLN	1 - 219	1 - 219
108	54	54	GLN	GLN	1 - 219	1 - 219
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	GLN	GLN	1 - 219	1 - 219
122	61	61	GLN	GLN	1 - 219	1 - 219
123	62	62	CYS	CYS	1 - 218	1 - 218
124	62	62	CYS	CYS	1 - 218	1 - 218
125	63	63	GLN	GLN	1 - 219	1 - 219
126	63	63	GLN	GLN	1 - 219	1 - 219
127	64	64	GLN	GLN	1 - 219	1 - 219
128	64	64	GLN	GLN	1 - 219	1 - 219
129	65	65	GLN	GLN	1 - 219	1 - 219
130	65	65	GLN	GLN	1 - 219	1 - 219
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

Components

#1: Protein

A B C D E F G I J K L H
Gag polyprotein

Details:

Mass: 25461.271 Da / Num. of mol.: 12 / Mutation: A14C, E45C, W184A, M184A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Strain: NL4-3 / Gene: gag / Plasmid: pET22b / Production host: Escherichia coli (E. coli) / Strain (production host): LOBSTR(DE3) / References: UniProt: B6DRA0

#2: Chemical

A-301 B-301 C-301 D-301 E-301 F-301 G-301 I-301 J-301 K-301 L-301 H-301
ChemComp-K3L / 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide

Details:

Mass: 702.727 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₃₅H₃₂F₂N₆O₆S / Feature type: SUBJECT OF INVESTIGATION

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 182 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: Y
• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.59 ų/Da / Density % sol: 52.59 %
• Crystal grow: Temperature: 291 K / Method: vapor diffusion, sitting drop / Details: PACT E4

Data collection

• Diffraction: Mean temperature: 110 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
• Detector: Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Aug 22, 2022
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9537 Å / Relative weight: 1
• Reflection: Resolution: 2.9→49.143 Å / Num. obs: 67407 / % possible obs: 99.1 % / Redundancy: 3.7 % / B_iso Wilson estimate: 67.996 Ų / CC_1/2: 0.993 / Net I/σ(I): 6.2
• Reflection shell: Resolution: 2.9→2.97 Å / Mean I/σ(I) obs: 0.9 / Num. unique obs: 4484 / CC_1/2: 0.255

Processing

Software

Name	Version	Classification
REFMAC	5.8.0352	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.9→49.143 Å / Cor.coef. F_o:F_c: 0.951 / Cor.coef. F_o:F_c free: 0.93 / SU B: 19.675 / SU ML: 0.342 / Cross valid method: FREE R-VALUE / ESU R Free: 0.41
Details: Hydrogens have been added in their riding positions

	Rfactor	Num. reflection	% reflection
Rfree	0.2475	3400	5.044 %
Rwork	0.2	64006	-
all	0.202	-	-
obs	-	67406	99.033 %

• 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: 73.545 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.152 Å2	1.764 Å2	-0.017 Å2
2-	-	0.009 Å2	-0.017 Å2
3-	-	-	1.665 Å2

Refinement step

Cycle: LAST / Resolution: 2.9→49.143 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19264	0	600	182	20046

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.012	20375
X-RAY DIFFRACTION	r_bond_other_d	0.005	0.016	18532
X-RAY DIFFRACTION	r_angle_refined_deg	1.264	1.659	27754
X-RAY DIFFRACTION	r_angle_other_deg	0.416	1.558	43302
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.285	5	2474
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	7.822	5	130
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.261	10	3375
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	13.866	10	819
X-RAY DIFFRACTION	r_chiral_restr	0.06	0.2	3112
X-RAY DIFFRACTION	r_chiral_restr_other	0.03	0.2	12
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	22563
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	3629
X-RAY DIFFRACTION	r_nbd_refined	0.227	0.2	5315
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.187	0.2	18683
X-RAY DIFFRACTION	r_nbtor_refined	0.182	0.2	10666
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.076	0.2	10484
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.178	0.2	529
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.11	0.2	4
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.303	0.2	25
X-RAY DIFFRACTION	r_nbd_other	0.249	0.2	82
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.128	0.2	5
X-RAY DIFFRACTION	r_mcbond_it	6.892	7.553	9989
X-RAY DIFFRACTION	r_mcbond_other	6.891	7.553	9989
X-RAY DIFFRACTION	r_mcangle_it	10.264	11.283	12405
X-RAY DIFFRACTION	r_mcangle_other	10.263	11.283	12406
X-RAY DIFFRACTION	r_scbond_it	7.463	8.034	10386
X-RAY DIFFRACTION	r_scbond_other	7.463	8.034	10387
X-RAY DIFFRACTION	r_scangle_it	11.074	11.876	15340
X-RAY DIFFRACTION	r_scangle_other	11.074	11.876	15341
X-RAY DIFFRACTION	r_lrange_it	13.715	97.01	24393
X-RAY DIFFRACTION	r_lrange_other	13.715	97.013	24389
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.031	0.05	6887
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.033	0.05	6840
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.032	0.05	6953
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.035	0.05	6900
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.028	0.05	6868
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.039	0.05	6454
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.039	0.05	6770
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.038	0.05	6633
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.035	0.05	6499
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.037	0.05	6680
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.039	0.05	6540
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.034	0.05	6838
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.03	0.05	6938
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.036	0.05	6945
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.033	0.05	6885
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.042	0.05	6543
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.037	0.05	6818
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.041	0.05	6743
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.03	0.05	6604
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.044	0.05	6715
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.048	0.05	6620
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.026	0.05	6989
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.023	0.05	6946
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.033	0.05	6954
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.036	0.05	6566
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.038	0.05	6861
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.038	0.05	6760
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.031	0.05	6635
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.038	0.05	6730
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.038	0.05	6658
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.025	0.05	7080
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.037	0.05	6992
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.039	0.05	6652
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.042	0.05	6931
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.043	0.05	6844
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.033	0.05	6728
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.038	0.05	6810
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.039	0.05	6743
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.028	0.05	6971
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.04	0.05	6663
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.042	0.05	6886
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.047	0.05	6854
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.035	0.05	6739
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.043	0.05	6829
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.041	0.05	6741
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.043	0.05	6591
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.037	0.05	6899
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.041	0.05	6778
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.043	0.05	6657
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.037	0.05	6778
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.041	0.05	6660
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.036	0.05	6670
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.038	0.05	6736
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.032	0.05	6735
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.041	0.05	6732
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.04	0.05	6751
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.029	0.05	6860
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.031	0.05	6769
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.031	0.05	6828
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.043	0.05	6730
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.033	0.05	6846
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.042	0.05	6820
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.045	0.05	6810
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.034	0.05	6796
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.038	0.05	6784
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.035	0.05	6850

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	0.03064	0.0501
1	2	A	X-RAY DIFFRACTION	Local ncs	0.03064	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.03276	0.0501
2	4	A	X-RAY DIFFRACTION	Local ncs	0.03276	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.03188	0.0501
3	6	A	X-RAY DIFFRACTION	Local ncs	0.03188	0.0501
4	7	A	X-RAY DIFFRACTION	Local ncs	0.03472	0.0501
4	8	A	X-RAY DIFFRACTION	Local ncs	0.03472	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.02816	0.0501
5	10	A	X-RAY DIFFRACTION	Local ncs	0.02816	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.0391	0.0501
6	12	A	X-RAY DIFFRACTION	Local ncs	0.0391	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.03932	0.0501
7	14	A	X-RAY DIFFRACTION	Local ncs	0.03932	0.0501
8	15	A	X-RAY DIFFRACTION	Local ncs	0.038	0.0501
8	16	A	X-RAY DIFFRACTION	Local ncs	0.038	0.0501
9	17	A	X-RAY DIFFRACTION	Local ncs	0.0347	0.0501
9	18	A	X-RAY DIFFRACTION	Local ncs	0.0347	0.0501
10	19	A	X-RAY DIFFRACTION	Local ncs	0.03681	0.0501
10	20	A	X-RAY DIFFRACTION	Local ncs	0.03681	0.0501
11	21	A	X-RAY DIFFRACTION	Local ncs	0.0394	0.0501
11	22	A	X-RAY DIFFRACTION	Local ncs	0.0394	0.0501
12	23	A	X-RAY DIFFRACTION	Local ncs	0.03403	0.0501
12	24	A	X-RAY DIFFRACTION	Local ncs	0.03403	0.0501
13	25	A	X-RAY DIFFRACTION	Local ncs	0.03049	0.0501
13	26	A	X-RAY DIFFRACTION	Local ncs	0.03049	0.0501
14	27	A	X-RAY DIFFRACTION	Local ncs	0.03631	0.0501
14	28	A	X-RAY DIFFRACTION	Local ncs	0.03631	0.0501
15	29	A	X-RAY DIFFRACTION	Local ncs	0.03332	0.0501
15	30	A	X-RAY DIFFRACTION	Local ncs	0.03332	0.0501
16	31	A	X-RAY DIFFRACTION	Local ncs	0.04159	0.0501
16	32	A	X-RAY DIFFRACTION	Local ncs	0.04159	0.0501
17	33	A	X-RAY DIFFRACTION	Local ncs	0.03662	0.0501
17	34	A	X-RAY DIFFRACTION	Local ncs	0.03662	0.0501
18	35	A	X-RAY DIFFRACTION	Local ncs	0.04135	0.0501
18	36	A	X-RAY DIFFRACTION	Local ncs	0.04135	0.0501
19	37	A	X-RAY DIFFRACTION	Local ncs	0.03023	0.0501
19	38	A	X-RAY DIFFRACTION	Local ncs	0.03023	0.0501
20	39	A	X-RAY DIFFRACTION	Local ncs	0.04406	0.0501
20	40	A	X-RAY DIFFRACTION	Local ncs	0.04406	0.0501
21	41	A	X-RAY DIFFRACTION	Local ncs	0.04787	0.0501
21	42	A	X-RAY DIFFRACTION	Local ncs	0.04787	0.0501
22	43	A	X-RAY DIFFRACTION	Local ncs	0.02557	0.0501
22	44	A	X-RAY DIFFRACTION	Local ncs	0.02557	0.0501
23	45	A	X-RAY DIFFRACTION	Local ncs	0.02338	0.05011
23	46	A	X-RAY DIFFRACTION	Local ncs	0.02338	0.05011
24	47	A	X-RAY DIFFRACTION	Local ncs	0.0329	0.0501
24	48	A	X-RAY DIFFRACTION	Local ncs	0.0329	0.0501
25	49	A	X-RAY DIFFRACTION	Local ncs	0.03582	0.0501
25	50	A	X-RAY DIFFRACTION	Local ncs	0.03582	0.0501
26	51	A	X-RAY DIFFRACTION	Local ncs	0.03774	0.0501
26	52	A	X-RAY DIFFRACTION	Local ncs	0.03774	0.0501
27	53	A	X-RAY DIFFRACTION	Local ncs	0.03806	0.0501
27	54	A	X-RAY DIFFRACTION	Local ncs	0.03806	0.0501
28	55	A	X-RAY DIFFRACTION	Local ncs	0.03112	0.0501
28	56	A	X-RAY DIFFRACTION	Local ncs	0.03112	0.0501
29	57	A	X-RAY DIFFRACTION	Local ncs	0.0379	0.0501
29	58	A	X-RAY DIFFRACTION	Local ncs	0.0379	0.0501
30	59	A	X-RAY DIFFRACTION	Local ncs	0.03836	0.0501
30	60	A	X-RAY DIFFRACTION	Local ncs	0.03836	0.0501
31	61	A	X-RAY DIFFRACTION	Local ncs	0.02484	0.0501
31	62	A	X-RAY DIFFRACTION	Local ncs	0.02484	0.0501
32	63	A	X-RAY DIFFRACTION	Local ncs	0.03745	0.0501
32	64	A	X-RAY DIFFRACTION	Local ncs	0.03745	0.0501
33	65	A	X-RAY DIFFRACTION	Local ncs	0.03867	0.0501
33	66	A	X-RAY DIFFRACTION	Local ncs	0.03867	0.0501
34	67	A	X-RAY DIFFRACTION	Local ncs	0.04165	0.0501
34	68	A	X-RAY DIFFRACTION	Local ncs	0.04165	0.0501
35	69	A	X-RAY DIFFRACTION	Local ncs	0.04254	0.0501
35	70	A	X-RAY DIFFRACTION	Local ncs	0.04254	0.0501
36	71	A	X-RAY DIFFRACTION	Local ncs	0.03312	0.0501
36	72	A	X-RAY DIFFRACTION	Local ncs	0.03312	0.0501
37	73	A	X-RAY DIFFRACTION	Local ncs	0.03839	0.0501
37	74	A	X-RAY DIFFRACTION	Local ncs	0.03839	0.0501
38	75	A	X-RAY DIFFRACTION	Local ncs	0.0395	0.0501
38	76	A	X-RAY DIFFRACTION	Local ncs	0.0395	0.0501
39	77	A	X-RAY DIFFRACTION	Local ncs	0.02783	0.0501
39	78	A	X-RAY DIFFRACTION	Local ncs	0.02783	0.0501
40	79	A	X-RAY DIFFRACTION	Local ncs	0.03952	0.0501
40	80	A	X-RAY DIFFRACTION	Local ncs	0.03952	0.0501
41	81	A	X-RAY DIFFRACTION	Local ncs	0.04171	0.0501
41	82	A	X-RAY DIFFRACTION	Local ncs	0.04171	0.0501
42	83	A	X-RAY DIFFRACTION	Local ncs	0.04743	0.0501
42	84	A	X-RAY DIFFRACTION	Local ncs	0.04743	0.0501
43	85	A	X-RAY DIFFRACTION	Local ncs	0.03533	0.0501
43	86	A	X-RAY DIFFRACTION	Local ncs	0.03533	0.0501
44	87	A	X-RAY DIFFRACTION	Local ncs	0.04313	0.0501
44	88	A	X-RAY DIFFRACTION	Local ncs	0.04313	0.0501
45	89	A	X-RAY DIFFRACTION	Local ncs	0.04079	0.0501
45	90	A	X-RAY DIFFRACTION	Local ncs	0.04079	0.0501
46	91	A	X-RAY DIFFRACTION	Local ncs	0.04314	0.0501
46	92	A	X-RAY DIFFRACTION	Local ncs	0.04314	0.0501
47	93	A	X-RAY DIFFRACTION	Local ncs	0.03738	0.0501
47	94	A	X-RAY DIFFRACTION	Local ncs	0.03738	0.0501
48	95	A	X-RAY DIFFRACTION	Local ncs	0.04088	0.0501
48	96	A	X-RAY DIFFRACTION	Local ncs	0.04088	0.0501
49	97	A	X-RAY DIFFRACTION	Local ncs	0.04257	0.0501
49	98	A	X-RAY DIFFRACTION	Local ncs	0.04257	0.0501
50	99	A	X-RAY DIFFRACTION	Local ncs	0.03739	0.0501
50	100	A	X-RAY DIFFRACTION	Local ncs	0.03739	0.0501
51	101	A	X-RAY DIFFRACTION	Local ncs	0.04097	0.0501
51	102	A	X-RAY DIFFRACTION	Local ncs	0.04097	0.0501
52	103	A	X-RAY DIFFRACTION	Local ncs	0.03643	0.05011
52	104	A	X-RAY DIFFRACTION	Local ncs	0.03643	0.05011
53	105	A	X-RAY DIFFRACTION	Local ncs	0.03789	0.0501
53	106	A	X-RAY DIFFRACTION	Local ncs	0.03789	0.0501
54	107	A	X-RAY DIFFRACTION	Local ncs	0.03223	0.0501
54	108	A	X-RAY DIFFRACTION	Local ncs	0.03223	0.0501
55	109	A	X-RAY DIFFRACTION	Local ncs	0.04144	0.0501
55	110	A	X-RAY DIFFRACTION	Local ncs	0.04144	0.0501
56	111	A	X-RAY DIFFRACTION	Local ncs	0.04033	0.0501
56	112	A	X-RAY DIFFRACTION	Local ncs	0.04033	0.0501
57	113	A	X-RAY DIFFRACTION	Local ncs	0.02937	0.0501
57	114	A	X-RAY DIFFRACTION	Local ncs	0.02937	0.0501
58	115	A	X-RAY DIFFRACTION	Local ncs	0.03108	0.0501
58	116	A	X-RAY DIFFRACTION	Local ncs	0.03108	0.0501
59	117	A	X-RAY DIFFRACTION	Local ncs	0.03132	0.0501
59	118	A	X-RAY DIFFRACTION	Local ncs	0.03132	0.0501
60	119	A	X-RAY DIFFRACTION	Local ncs	0.04258	0.0501
60	120	A	X-RAY DIFFRACTION	Local ncs	0.04258	0.0501
61	121	A	X-RAY DIFFRACTION	Local ncs	0.03338	0.0501
61	122	A	X-RAY DIFFRACTION	Local ncs	0.03338	0.0501
62	123	A	X-RAY DIFFRACTION	Local ncs	0.04212	0.0501
62	124	A	X-RAY DIFFRACTION	Local ncs	0.04212	0.0501
63	125	A	X-RAY DIFFRACTION	Local ncs	0.04487	0.0501
63	126	A	X-RAY DIFFRACTION	Local ncs	0.04487	0.0501
64	127	A	X-RAY DIFFRACTION	Local ncs	0.03445	0.0501
64	128	A	X-RAY DIFFRACTION	Local ncs	0.03445	0.0501
65	129	A	X-RAY DIFFRACTION	Local ncs	0.03769	0.0501
65	130	A	X-RAY DIFFRACTION	Local ncs	0.03769	0.0501
66	131	A	X-RAY DIFFRACTION	Local ncs	0.03533	0.0501
66	132	A	X-RAY DIFFRACTION	Local ncs	0.03533	0.0501

LS refinement shell

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

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Rfactor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WRfactor Rwork
2.9-2.975	0.373	261	0.337	4643	0.339	4976	0.902	0.914	98.5531	0.331
2.975-3.056	0.37	227	0.334	4585	0.335	4879	0.901	0.919	98.6268	0.326
3.056-3.144	0.337	243	0.302	4458	0.304	4771	0.92	0.937	98.5328	0.288
3.144-3.241	0.323	231	0.266	4331	0.269	4629	0.935	0.953	98.5526	0.25
3.241-3.347	0.307	218	0.252	4223	0.255	4499	0.941	0.962	98.7108	0.232
3.347-3.463	0.31	203	0.235	4129	0.239	4367	0.943	0.969	99.1985	0.213
3.463-3.593	0.242	224	0.2	3902	0.203	4159	0.958	0.977	99.2065	0.181
3.593-3.739	0.259	217	0.197	3791	0.2	4044	0.963	0.978	99.1098	0.178
3.739-3.905	0.254	197	0.181	3631	0.185	3863	0.963	0.98	99.094	0.166
3.905-4.094	0.222	218	0.181	3458	0.184	3707	0.97	0.981	99.1637	0.169
4.094-4.314	0.23	219	0.168	3229	0.172	3480	0.967	0.983	99.0805	0.161
4.314-4.573	0.199	125	0.156	3173	0.158	3313	0.977	0.986	99.5472	0.149
4.573-4.886	0.19	123	0.156	2965	0.157	3104	0.978	0.986	99.4845	0.151
4.886-5.273	0.23	112	0.189	2831	0.191	2957	0.971	0.981	99.5266	0.185
5.273-5.77	0.251	152	0.2	2480	0.203	2649	0.967	0.978	99.3582	0.191
5.77-6.44	0.311	127	0.206	2325	0.211	2463	0.946	0.976	99.5534	0.203
6.44-7.415	0.196	120	0.17	2001	0.172	2128	0.979	0.983	99.6711	0.174
7.415-9.03	0.17	81	0.159	1731	0.16	1819	0.988	0.986	99.6152	0.176
9.03-12.56	0.213	65	0.145	1338	0.147	1406	0.978	0.988	99.7866	0.17
12.56-49.143	0.227	37	0.277	782	0.275	820	0.975	0.953	99.8781	0.309