PDB-7lu5: SAMHD1(113-626) H206R D207N R366H

Basic information

• Entry: Database: PDB / ID: 7lu5
• Title: SAMHD1(113-626) H206R D207N R366H
• Components: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
• Keywords: HYDROLASE / dNTPase / tetramer / mutant / cancer

Function / homology

Function:

Nucleotide catabolism / Hydrolases; Acting on ester bonds; Triphosphoric-monoester hydrolases / deoxynucleoside triphosphate hydrolase activity / triphosphoric monoester hydrolase activity / dGTP binding / dATP catabolic process / dGTPase activity / tetraspanin-enriched microdomain / DNA strand resection involved in replication fork processing / deoxyribonucleotide catabolic process / dGTP catabolic process / negative regulation of type I interferon-mediated signaling pathway / regulation of innate immune response / somatic hypermutation of immunoglobulin genes / RNA nuclease activity / double-strand break repair via homologous recombination / Interferon alpha/beta signaling / site of double-strand break / single-stranded DNA binding / protein homotetramerization / defense response to virus / nucleic acid binding / immune response / innate immune response / DNA damage response / GTP binding / RNA binding / zinc ion binding / nucleoplasm / identical protein binding / nucleus / plasma membrane

Domain/homology:

HD domain profile. / HD domain / HD domain / SAM domain (Sterile alpha motif) / SAM domain profile. / Metal dependent phosphohydrolases with conserved 'HD' motif. / Sterile alpha motif. / HD/PDEase domain / Sterile alpha motif domain / Sterile alpha motif/pointed domain superfamily

Component:

2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE / Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.57 Å
• Authors: Temple, J.T. / Bowen, N.E.

Funding support

United States, 5items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	AI136737	United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	AI136581	United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	AI150451	United States
National Institutes of Health/National Cancer Institute (NIH/NCI)	CA254403	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM124165	United States

• Citation: Journal: J.Biol.Chem. / Year: 2021; Title: Structural and functional characterization explains loss of dNTPase activity of the cancer-specific R366C/H mutant SAMHD1 proteins.; Authors: Bowen, N.E. / Temple, J. / Shepard, C. / Oo, A. / Arizaga, F. / Kapoor-Vazirani, P. / Persaud, M. / Yu, C.H. / Kim, D.H. / Schinazi, R.F. / Ivanov, D.N. / Diaz-Griffero, F. / Yu, D.S. / Xiong, Y. / Kim, B.

History

Deposition	Feb 20, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 24, 2021	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Refinement description Category: 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_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

Assembly

Deposited unit

A: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

B: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

C: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

D: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

E: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

F: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

G: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

H: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

I: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

J: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

K: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

L: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

M: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

N: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

O: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

P: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

hetero molecules

Summary:

• 1.01 MDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	1,006,433	48
Polymers	990,203	16
Non-polymers	16,230	32
Water	0	0

1

A: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

B: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

C: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

D: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

hetero molecules

Summary:

• defined by author&software
• 252 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	251,608	12
Polymers	247,551	4
Non-polymers	4,057	8
Water	0

Symmetry operations:

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

Calculated values:

Buried area	25570 Å2
ΔGint	-13 kcal/mol
Surface area	67730 Å2
Method	PISA

2

E: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

F: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

G: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

H: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

hetero molecules

Summary:

• defined by author&software
• 252 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	251,608	12
Polymers	247,551	4
Non-polymers	4,057	8
Water	0

Symmetry operations:

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

Calculated values:

Buried area	25540 Å2
ΔGint	-16 kcal/mol
Surface area	67880 Å2
Method	PISA

3

I: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

J: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

K: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

L: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

hetero molecules

Summary:

• defined by author&software
• 252 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	251,608	12
Polymers	247,551	4
Non-polymers	4,057	8
Water	0

Symmetry operations:

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

Calculated values:

Buried area	25590 Å2
ΔGint	-17 kcal/mol
Surface area	67850 Å2
Method	PISA

4

M: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

N: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

O: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

P: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

hetero molecules

Summary:

• defined by author&software
• 252 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	251,608	12
Polymers	247,551	4
Non-polymers	4,057	8
Water	0

Symmetry operations:

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

Calculated values:

Buried area	25610 Å2
ΔGint	-13 kcal/mol
Surface area	67720 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	83.730, 573.482, 100.501
Angle α, β, γ (deg.)	90.000, 114.720, 90.000
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

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

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: ASP / Beg label comp-ID: ASP / End auth comp-ID: ASN / End label comp-ID: ASN / Refine code: _ / Auth seq-ID: 113 - 599 / Label seq-ID: 22 - 508

Dom-ID	Ens-ID	Auth asym-ID	Label asym-ID
1	1	A	A
2	1	B	B
1	2	A	A
2	2	C	C
1	3	A	A
2	3	D	D
1	4	A	A
2	4	E	E
1	5	A	A
2	5	F	F
1	6	A	A
2	6	G	G
1	7	A	A
2	7	H	H
1	8	A	A
2	8	I	I
1	9	A	A
2	9	J	J
1	10	A	A
2	10	K	K
1	11	A	A
2	11	L	L
1	12	A	A
2	12	M	M
1	13	A	A
2	13	N	N
1	14	A	A
2	14	O	O
1	15	A	A
2	15	P	P
1	16	B	B
2	16	C	C
1	17	B	B
2	17	D	D
1	18	B	B
2	18	E	E
1	19	B	B
2	19	F	F
1	20	B	B
2	20	G	G
1	21	B	B
2	21	H	H
1	22	B	B
2	22	I	I
1	23	B	B
2	23	J	J
1	24	B	B
2	24	K	K
1	25	B	B
2	25	L	L
1	26	B	B
2	26	M	M
1	27	B	B
2	27	N	N
1	28	B	B
2	28	O	O
1	29	B	B
2	29	P	P
1	30	C	C
2	30	D	D
1	31	C	C
2	31	E	E
1	32	C	C
2	32	F	F
1	33	C	C
2	33	G	G
1	34	C	C
2	34	H	H
1	35	C	C
2	35	I	I
1	36	C	C
2	36	J	J
1	37	C	C
2	37	K	K
1	38	C	C
2	38	L	L
1	39	C	C
2	39	M	M
1	40	C	C
2	40	N	N
1	41	C	C
2	41	O	O
1	42	C	C
2	42	P	P
1	43	D	D
2	43	E	E
1	44	D	D
2	44	F	F
1	45	D	D
2	45	G	G
1	46	D	D
2	46	H	H
1	47	D	D
2	47	I	I
1	48	D	D
2	48	J	J
1	49	D	D
2	49	K	K
1	50	D	D
2	50	L	L
1	51	D	D
2	51	M	M
1	52	D	D
2	52	N	N
1	53	D	D
2	53	O	O
1	54	D	D
2	54	P	P
1	55	E	E
2	55	F	F
1	56	E	E
2	56	G	G
1	57	E	E
2	57	H	H
1	58	E	E
2	58	I	I
1	59	E	E
2	59	J	J
1	60	E	E
2	60	K	K
1	61	E	E
2	61	L	L
1	62	E	E
2	62	M	M
1	63	E	E
2	63	N	N
1	64	E	E
2	64	O	O
1	65	E	E
2	65	P	P
1	66	F	F
2	66	G	G
1	67	F	F
2	67	H	H
1	68	F	F
2	68	I	I
1	69	F	F
2	69	J	J
1	70	F	F
2	70	K	K
1	71	F	F
2	71	L	L
1	72	F	F
2	72	M	M
1	73	F	F
2	73	N	N
1	74	F	F
2	74	O	O
1	75	F	F
2	75	P	P
1	76	G	G
2	76	H	H
1	77	G	G
2	77	I	I
1	78	G	G
2	78	J	J
1	79	G	G
2	79	K	K
1	80	G	G
2	80	L	L
1	81	G	G
2	81	M	M
1	82	G	G
2	82	N	N
1	83	G	G
2	83	O	O
1	84	G	G
2	84	P	P
1	85	H	H
2	85	I	I
1	86	H	H
2	86	J	J
1	87	H	H
2	87	K	K
1	88	H	H
2	88	L	L
1	89	H	H
2	89	M	M
1	90	H	H
2	90	N	N
1	91	H	H
2	91	O	O
1	92	H	H
2	92	P	P
1	93	I	I
2	93	J	J
1	94	I	I
2	94	K	K
1	95	I	I
2	95	L	L
1	96	I	I
2	96	M	M
1	97	I	I
2	97	N	N
1	98	I	I
2	98	O	O
1	99	I	I
2	99	P	P
1	100	J	J
2	100	K	K
1	101	J	J
2	101	L	L
1	102	J	J
2	102	M	M
1	103	J	J
2	103	N	N
1	104	J	J
2	104	O	O
1	105	J	J
2	105	P	P
1	106	K	K
2	106	L	L
1	107	K	K
2	107	M	M
1	108	K	K
2	108	N	N
1	109	K	K
2	109	O	O
1	110	K	K
2	110	P	P
1	111	L	L
2	111	M	M
1	112	L	L
2	112	N	N
1	113	L	L
2	113	O	O
1	114	L	L
2	114	P	P
1	115	M	M
2	115	N	N
1	116	M	M
2	116	O	O
1	117	M	M
2	117	P	P
1	118	N	N
2	118	O	O
1	119	N	N
2	119	P	P
1	120	O	O
2	120	P	P

NCS ensembles :

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

Components

#1: Protein

A B C D E F G H I J K L M N O P
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 / dNTPase / Dendritic cell-derived IFNG-induced protein / DCIP / Monocyte protein 5 / MOP-5 / SAM domain and HD domain-containing protein 1 / hSAMHD1

Details:

Mass: 61887.688 Da / Num. of mol.: 16 / Mutation: H206R, D207N, R366H
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: SAMHD1, MOP5 / Plasmid: pET14b / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Rosetta
References: UniProt: Q9Y3Z3, Hydrolases; Acting on ester bonds; Triphosphoric-monoester hydrolases

#2: Chemical

A-701 A-702 A-703 B-701 B-702 C-701 C-702 D-701 E-701 E-702 E-703 F-701 F-702 G-701 G-702 H-701 I-701 I-702 J-701 J-702 ...
ChemComp-DGT / 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE

Details:

Mass: 507.181 Da / Num. of mol.: 32 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₃P₃ / Feature type: SUBJECT OF INVESTIGATION

• Has ligand of interest: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.21 ų/Da / Density % sol: 44.43 %
• Crystal grow: Temperature: 293 K / Method: microbatch / pH: 9 ; Details: PEG 1500, dGTP, SPG buffer, sodium chloride, magnesium chloride

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.979 Å
• Detector: Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 12, 2020
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.979 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.598
1	1	-H, -K, H+L	2	0.402

• Reflection: Resolution: 3.57→50 Å / Num. obs: 84897 / % possible obs: 85.6 % / Redundancy: 5.1 % / R_merge(I) obs: 0.143 / R_pim(I) all: 0.064 / R_rim(I) all: 0.158 / Χ²: 1.632 / Net I/σ(I): 5.4

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Num. unique obs	CC1/2	Rpim(I) all	Rrim(I) all	Χ2	% possible all
3.6-3.66	4.8	1.336	4131	0.313	0.611	1.477	0.798	83.1
3.66-3.73	5.6	1.134	4075	0.484	0.473	1.235	0.853	82.5
3.73-3.8	6	1.044	4191	0.614	0.411	1.127	0.909	85
3.8-3.88	6	0.867	4190	0.627	0.345	0.938	0.96	84.2
3.88-3.96	5.9	0.75	4177	0.733	0.302	0.813	1.03	85
3.96-4.05	5.8	0.65	4194	0.767	0.269	0.707	1.095	84.5
4.05-4.16	5.5	0.57	4163	0.777	0.243	0.623	1.22	84.1
4.16-4.27	5.4	0.495	4185	0.791	0.217	0.544	1.386	85.1
4.27-4.39	5.2	0.43	4166	0.83	0.193	0.474	1.543	83.7
4.39-4.54	4.9	0.385	4103	0.853	0.178	0.427	1.684	82.5
4.54-4.7	4.8	0.335	4170	0.88	0.158	0.373	1.834	84.2
4.7-4.89	4.6	0.291	4057	0.889	0.142	0.326	2.037	82.4
4.89-5.11	4.5	0.289	4116	0.88	0.142	0.324	2.112	83.2
5.11-5.38	4.5	0.266	4082	0.903	0.133	0.3	2.163	82.1
5.38-5.71	4.5	0.245	4051	0.892	0.123	0.276	2.181	81.9
5.71-6.15	4.5	0.224	3998	0.902	0.113	0.253	2.349	80.5
6.15-6.77	3.9	0.188	4348	0.924	0.103	0.216	2.438	87.2
6.77-7.75	3.9	0.134	4669	0.955	0.073	0.154	2.673	93.5
7.75-9.75	5	0.102	4829	0.973	0.051	0.115	2.303	97.7
9.75-50	7	0.098	5002	0.988	0.039	0.106	2.096	99.5

Phasing

• Phasing: Method: molecular replacement

Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing
PDB_EXTRACT	3.27	data extraction

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4BZB

4bzb

Resolution: 3.57→49.27 Å / Cor.coef. F_o:F_c: 0.924 / Cor.coef. F_o:F_c free: 0.911 / SU B: 44.618 / SU ML: 0.662 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.199 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2738	4176	4.9 %	RANDOM
Rwork	0.2356	-	-	-
obs	0.2375	80648	83.91 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso max: 373.61 Ų / B_iso mean: 176.403 Ų / B_iso min: 73.89 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	3.5 Å2	0 Å2	1.56 Å2
2-	-	48.38 Å2	0 Å2
3-	-	-	-51.88 Å2

Refinement step

Cycle: final / Resolution: 3.57→49.27 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	62912	0	992	0	63904
Biso mean	-	-	166.42	-	-
Num. residues	-	-	-	-	7696

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.013	65492
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	61720
X-RAY DIFFRACTION	r_angle_refined_deg	1.288	1.649	88664
X-RAY DIFFRACTION	r_angle_other_deg	1.336	1.586	142344
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.334	5	7672
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.946	22.4	3684
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.666	15	11668
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.205	15	432
X-RAY DIFFRACTION	r_chiral_restr	0.07	0.2	8324
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	73056
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	15200

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	16495	0.08
1	2	B	16495	0.08
2	1	A	16429	0.08
2	2	C	16429	0.08
3	1	A	16498	0.07
3	2	D	16498	0.07
4	1	A	16984	0.02
4	2	E	16984	0.02
5	1	A	16497	0.08
5	2	F	16497	0.08
6	1	A	16453	0.07
6	2	G	16453	0.07
7	1	A	16465	0.08
7	2	H	16465	0.08
8	1	A	16976	0.02
8	2	I	16976	0.02
9	1	A	16489	0.08
9	2	J	16489	0.08
10	1	A	16442	0.07
10	2	K	16442	0.07
11	1	A	16486	0.07
11	2	L	16486	0.07
12	1	A	16970	0.02
12	2	M	16970	0.02
13	1	A	16484	0.08
13	2	N	16484	0.08
14	1	A	16451	0.07
14	2	O	16451	0.07
15	1	A	16446	0.08
15	2	P	16446	0.08
16	1	B	16557	0.07
16	2	C	16557	0.07
17	1	B	16548	0.07
17	2	D	16548	0.07
18	1	B	16508	0.08
18	2	E	16508	0.08
19	1	B	16980	0.02
19	2	F	16980	0.02
20	1	B	16580	0.07
20	2	G	16580	0.07
21	1	B	16509	0.07
21	2	H	16509	0.07
22	1	B	16501	0.08
22	2	I	16501	0.08
23	1	B	16981	0.02
23	2	J	16981	0.02
24	1	B	16577	0.07
24	2	K	16577	0.07
25	1	B	16526	0.07
25	2	L	16526	0.07
26	1	B	16512	0.08
26	2	M	16512	0.08
27	1	B	16972	0.02
27	2	N	16972	0.02
28	1	B	16581	0.07
28	2	O	16581	0.07
29	1	B	16480	0.08
29	2	P	16480	0.08
30	1	C	16529	0.07
30	2	D	16529	0.07
31	1	C	16467	0.07
31	2	E	16467	0.07
32	1	C	16551	0.07
32	2	F	16551	0.07
33	1	C	16910	0.02
33	2	G	16910	0.02
34	1	C	16502	0.08
34	2	H	16502	0.08
35	1	C	16446	0.08
35	2	I	16446	0.08
36	1	C	16557	0.07
36	2	J	16557	0.07
37	1	C	16912	0.03
37	2	K	16912	0.03
38	1	C	16522	0.07
38	2	L	16522	0.07
39	1	C	16470	0.07
39	2	M	16470	0.07
40	1	C	16552	0.07
40	2	N	16552	0.07
41	1	C	16922	0.03
41	2	O	16922	0.03
42	1	C	16485	0.08
42	2	P	16485	0.08
43	1	D	16552	0.07
43	2	E	16552	0.07
44	1	D	16564	0.07
44	2	F	16564	0.07
45	1	D	16590	0.07
45	2	G	16590	0.07
46	1	D	16855	0.04
46	2	H	16855	0.04
47	1	D	16529	0.07
47	2	I	16529	0.07
48	1	D	16573	0.07
48	2	J	16573	0.07
49	1	D	16582	0.07
49	2	K	16582	0.07
50	1	D	16872	0.02
50	2	L	16872	0.02
51	1	D	16556	0.07
51	2	M	16556	0.07
52	1	D	16563	0.07
52	2	N	16563	0.07
53	1	D	16586	0.07
53	2	O	16586	0.07
54	1	D	16835	0.04
54	2	P	16835	0.04
55	1	E	16509	0.08
55	2	F	16509	0.08
56	1	E	16488	0.07
56	2	G	16488	0.07
57	1	E	16494	0.07
57	2	H	16494	0.07
58	1	E	16986	0.03
58	2	I	16986	0.03
59	1	E	16501	0.08
59	2	J	16501	0.08
60	1	E	16477	0.07
60	2	K	16477	0.07
61	1	E	16515	0.07
61	2	L	16515	0.07
62	1	E	17011	0.02
62	2	M	17011	0.02
63	1	E	16500	0.08
63	2	N	16500	0.08
64	1	E	16490	0.07
64	2	O	16490	0.07
65	1	E	16476	0.08
65	2	P	16476	0.08
66	1	F	16570	0.07
66	2	G	16570	0.07
67	1	F	16496	0.07
67	2	H	16496	0.07
68	1	F	16501	0.08
68	2	I	16501	0.08
69	1	F	16983	0.01
69	2	J	16983	0.01
70	1	F	16569	0.07
70	2	K	16569	0.07
71	1	F	16513	0.07
71	2	L	16513	0.07
72	1	F	16508	0.08
72	2	M	16508	0.08
73	1	F	16962	0.03
73	2	N	16962	0.03
74	1	F	16579	0.07
74	2	O	16579	0.07
75	1	F	16468	0.08
75	2	P	16468	0.08
76	1	G	16533	0.07
76	2	H	16533	0.07
77	1	G	16464	0.07
77	2	I	16464	0.07
78	1	G	16575	0.07
78	2	J	16575	0.07
79	1	G	16951	0.01
79	2	K	16951	0.01
80	1	G	16549	0.07
80	2	L	16549	0.07
81	1	G	16492	0.07
81	2	M	16492	0.07
82	1	G	16566	0.07
82	2	N	16566	0.07
83	1	G	16937	0.02
83	2	O	16937	0.02
84	1	G	16514	0.08
84	2	P	16514	0.08
85	1	H	16495	0.08
85	2	I	16495	0.08
86	1	H	16531	0.07
86	2	J	16531	0.07
87	1	H	16554	0.07
87	2	K	16554	0.07
88	1	H	16870	0.03
88	2	L	16870	0.03
89	1	H	16528	0.07
89	2	M	16528	0.07
90	1	H	16524	0.08
90	2	N	16524	0.08
91	1	H	16562	0.07
91	2	O	16562	0.07
92	1	H	16826	0.05
92	2	P	16826	0.05
93	1	I	16498	0.08
93	2	J	16498	0.08
94	1	I	16454	0.07
94	2	K	16454	0.07
95	1	I	16499	0.07
95	2	L	16499	0.07
96	1	I	16969	0.03
96	2	M	16969	0.03
97	1	I	16495	0.08
97	2	N	16495	0.08
98	1	I	16467	0.07
98	2	O	16467	0.07
99	1	I	16461	0.08
99	2	P	16461	0.08
100	1	J	16573	0.07
100	2	K	16573	0.07
101	1	J	16519	0.07
101	2	L	16519	0.07
102	1	J	16506	0.08
102	2	M	16506	0.08
103	1	J	16968	0.02
103	2	N	16968	0.02
104	1	J	16575	0.07
104	2	O	16575	0.07
105	1	J	16477	0.08
105	2	P	16477	0.08
106	1	K	16540	0.07
106	2	L	16540	0.07
107	1	K	16483	0.07
107	2	M	16483	0.07
108	1	K	16564	0.07
108	2	N	16564	0.07
109	1	K	16935	0.02
109	2	O	16935	0.02
110	1	K	16505	0.08
110	2	P	16505	0.08
111	1	L	16542	0.07
111	2	M	16542	0.07
112	1	L	16542	0.07
112	2	N	16542	0.07
113	1	L	16580	0.07
113	2	O	16580	0.07
114	1	L	16857	0.04
114	2	P	16857	0.04
115	1	M	16502	0.08
115	2	N	16502	0.08
116	1	M	16477	0.07
116	2	O	16477	0.07
117	1	M	16474	0.08
117	2	P	16474	0.08
118	1	N	16569	0.07
118	2	O	16569	0.07
119	1	N	16472	0.08
119	2	P	16472	0.08
120	1	O	16514	0.08
120	2	P	16514	0.08

LS refinement shell

Resolution: 3.573→3.666 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.299	245	-
Rwork	0.226	4515	-
all	-	4760	-
obs	-	-	63.83 %

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	0.018	-0.0064	0.0127	0.3947	-0.0859	0.3162	0.0294	0.0127	-0.0161	0.0498	-0.0164	0.071	0.005	-0.0023	-0.013	0.1847	0.0464	-0.1932	0.0169	-0.0537	0.259	3.043	9.456	50.579
2	0.0553	-0.0337	-0.0928	0.3465	-0.0177	0.2914	0.018	-0.0231	0.0119	-0.0649	-0.0661	-0.0275	-0.0045	0.012	0.0481	0.1988	0.0082	-0.1761	0.0481	-0.0271	0.2254	33.955	15.536	10.806
3	0.0297	0.0165	-0.0233	0.1084	0.1381	0.2673	-0.0177	0.044	0.0033	-0.0542	-0.0102	0.0649	0.0118	-0.0934	0.0279	0.2037	-0.0115	-0.2395	0.0816	-0.028	0.3037	-0.591	5.372	11.139
4	0.2716	0.0762	-0.0827	0.0218	-0.0235	0.2135	-0.0022	-0.0654	-0.0754	0.0086	-0.0165	-0.0305	0.0467	0.1109	0.0187	0.214	0.0579	-0.2042	0.0658	-0.0193	0.2258	35.476	-4.701	44.812

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	113 - 599
2	X-RAY DIFFRACTION	2	B	113 - 599
3	X-RAY DIFFRACTION	3	C	113 - 599
4	X-RAY DIFFRACTION	4	D	113 - 599