PDB-6qwv: SARM1 SAM1-2 domains

Basic information

• Entry: Database: PDB / ID: 6qwv
• Title: SARM1 SAM1-2 domains
• Components: Sterile alpha and TIR motif-containing protein 1
• Keywords: APOPTOSIS / ----

Function / homology

Function:

negative regulation of MyD88-independent toll-like receptor signaling pathway / MyD88-independent TLR4 cascade / Toll Like Receptor 3 (TLR3) Cascade / NAD catabolic process / NAD+ nucleosidase activity / ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase / protein localization to mitochondrion / NAD+ nucleotidase, cyclic ADP-ribose generating / NADP+ nucleosidase activity / nervous system process / Hydrolases; Glycosylases; Hydrolysing N-glycosyl compounds / regulation of dendrite morphogenesis / response to axon injury / response to glucose / signaling adaptor activity / regulation of neuron apoptotic process / TRAF6-mediated induction of TAK1 complex within TLR4 complex / Activation of IRF3, IRF7 mediated by TBK1, IKKε (IKBKE) / IKK complex recruitment mediated by RIP1 / nervous system development / microtubule / mitochondrial outer membrane / cell differentiation / axon / innate immune response / dendrite / synapse / signal transduction / mitochondrion / identical protein binding / cytosol / cytoplasm

Domain/homology:

Sterile alpha and TIR motif-containing protein 1 / TIR domain / Toll - interleukin 1 - resistance / TIR domain profile. / Toll/interleukin-1 receptor homology (TIR) domain / Toll/interleukin-1 receptor homology (TIR) domain superfamily / SAM domain (Sterile alpha motif) / SAM domain profile. / Sterile alpha motif. / Sterile alpha motif domain / Sterile alpha motif/pointed domain superfamily / Armadillo-like helical / Armadillo-type fold

Component:

BETA-MERCAPTOETHANOL / DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / NAD(+) hydrolase SARM1

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.47 Å
• Authors: Sporny, M. / Isupov, N.M. / Opatowsky, Y.

Funding support

Israel, 2items

Organization	Grant number	Country
Israel Science Foundation	182/10	Israel
Israel Science Foundation	1425/15	Israel

• Citation: Journal: J.Mol.Biol. / Year: 2019; Title: Structural Evidence for an Octameric Ring Arrangement of SARM1.; Authors: Sporny, M. / Guez-Haddad, J. / Lebendiker, M. / Ulisse, V. / Volf, A. / Mim, C. / Isupov, M.N. / Opatowsky, Y.

History

Deposition	Mar 6, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 3, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jul 10, 2019	Group: Data collection / Database references / Category: citation_author / Item: _citation_author.name
Revision 1.2	Jul 17, 2019	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3	Sep 18, 2019	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last

Assembly

Deposited unit

A: Sterile alpha and TIR motif-containing protein 1

B: Sterile alpha and TIR motif-containing protein 1

C: Sterile alpha and TIR motif-containing protein 1

D: Sterile alpha and TIR motif-containing protein 1

E: Sterile alpha and TIR motif-containing protein 1

F: Sterile alpha and TIR motif-containing protein 1

G: Sterile alpha and TIR motif-containing protein 1

H: Sterile alpha and TIR motif-containing protein 1

I: Sterile alpha and TIR motif-containing protein 1

J: Sterile alpha and TIR motif-containing protein 1

K: Sterile alpha and TIR motif-containing protein 1

L: Sterile alpha and TIR motif-containing protein 1

M: Sterile alpha and TIR motif-containing protein 1

N: Sterile alpha and TIR motif-containing protein 1

O: Sterile alpha and TIR motif-containing protein 1

P: Sterile alpha and TIR motif-containing protein 1

hetero molecules

Summary:

• 306 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	305,925	82
Polymers	301,175	16
Non-polymers	4,750	66
Water	15,691	871

1

A: Sterile alpha and TIR motif-containing protein 1

B: Sterile alpha and TIR motif-containing protein 1

C: Sterile alpha and TIR motif-containing protein 1

D: Sterile alpha and TIR motif-containing protein 1

E: Sterile alpha and TIR motif-containing protein 1

F: Sterile alpha and TIR motif-containing protein 1

G: Sterile alpha and TIR motif-containing protein 1

H: Sterile alpha and TIR motif-containing protein 1

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration
• 153 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	152,630	36
Polymers	150,588	8
Non-polymers	2,043	28
Water	144	8

Symmetry operations:

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

2

I: Sterile alpha and TIR motif-containing protein 1

J: Sterile alpha and TIR motif-containing protein 1

K: Sterile alpha and TIR motif-containing protein 1

L: Sterile alpha and TIR motif-containing protein 1

M: Sterile alpha and TIR motif-containing protein 1

N: Sterile alpha and TIR motif-containing protein 1

O: Sterile alpha and TIR motif-containing protein 1

P: Sterile alpha and TIR motif-containing protein 1

hetero molecules

Summary:

• defined by author
• 153 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	153,295	46
Polymers	150,588	8
Non-polymers	2,707	38
Water	144	8

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	252.246, 252.246, 49.766
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	78
Space group name H-M	P43

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:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	0	1	0	A	20 - 161
2	0	1	0	B	20 - 161
1	0	2	0	A	20 - 161
2	0	2	0	C	20 - 161
1	0	3	0	A	20 - 161
2	0	3	0	D	20 - 161
1	0	4	0	A	20 - 161
2	0	4	0	E	20 - 161
1	0	5	0	A	20 - 160
2	0	5	0	F	20 - 160
1	0	6	0	A	20 - 161
2	0	6	0	G	20 - 161
1	0	7	0	A	20 - 160
2	0	7	0	H	20 - 160
1	0	8	0	A	20 - 161
2	0	8	0	I	20 - 161
1	0	9	0	A	20 - 161
2	0	9	0	J	20 - 161
1	0	10	0	A	20 - 161
2	0	10	0	K	20 - 161
1	0	11	0	A	20 - 161
2	0	11	0	L	20 - 161
1	0	12	0	A	20 - 161
2	0	12	0	M	20 - 161
1	0	13	0	A	20 - 162
2	0	13	0	N	20 - 162
1	0	14	0	A	20 - 161
2	0	14	0	O	20 - 161
1	0	15	0	A	20 - 160
2	0	15	0	P	20 - 160
1	0	16	0	B	17 - 163
2	0	16	0	C	17 - 163
1	0	17	0	B	19 - 163
2	0	17	0	D	19 - 163
1	0	18	0	B	18 - 162
2	0	18	0	E	18 - 162
1	0	19	0	B	18 - 160
2	0	19	0	F	18 - 160
1	0	20	0	B	20 - 163
2	0	20	0	G	20 - 163
1	0	21	0	B	16 - 160
2	0	21	0	H	16 - 160
1	0	22	0	B	19 - 162
2	0	22	0	I	19 - 162
1	0	23	0	B	18 - 163
2	0	23	0	J	18 - 163
1	0	24	0	B	17 - 163
2	0	24	0	K	17 - 163
1	0	25	0	B	20 - 163
2	0	25	0	L	20 - 163
1	0	26	0	B	18 - 161
2	0	26	0	M	18 - 161
1	0	27	0	B	20 - 161
2	0	27	0	N	20 - 161
1	0	28	0	B	18 - 161
2	0	28	0	O	18 - 161
1	0	29	0	B	18 - 160
2	0	29	0	P	18 - 160
1	0	30	0	C	19 - 163
2	0	30	0	D	19 - 163
1	0	31	0	C	18 - 162
2	0	31	0	E	18 - 162
1	0	32	0	C	18 - 160
2	0	32	0	F	18 - 160
1	0	33	0	C	20 - 163
2	0	33	0	G	20 - 163
1	0	34	0	C	17 - 160
2	0	34	0	H	17 - 160
1	0	35	0	C	19 - 162
2	0	35	0	I	19 - 162
1	0	36	0	C	18 - 163
2	0	36	0	J	18 - 163
1	0	37	0	C	17 - 164
2	0	37	0	K	17 - 164
1	0	38	0	C	20 - 163
2	0	38	0	L	20 - 163
1	0	39	0	C	18 - 161
2	0	39	0	M	18 - 161
1	0	40	0	C	20 - 161
2	0	40	0	N	20 - 161
1	0	41	0	C	18 - 161
2	0	41	0	O	18 - 161
1	0	42	0	C	18 - 160
2	0	42	0	P	18 - 160
1	0	43	0	D	19 - 162
2	0	43	0	E	19 - 162
1	0	44	0	D	19 - 160
2	0	44	0	F	19 - 160
1	0	45	0	D	20 - 163
2	0	45	0	G	20 - 163
1	0	46	0	D	19 - 160
2	0	46	0	H	19 - 160
1	0	47	0	D	19 - 162
2	0	47	0	I	19 - 162
1	0	48	0	D	19 - 163
2	0	48	0	J	19 - 163
1	0	49	0	D	19 - 163
2	0	49	0	K	19 - 163
1	0	50	0	D	20 - 163
2	0	50	0	L	20 - 163
1	0	51	0	D	19 - 161
2	0	51	0	M	19 - 161
1	0	52	0	D	20 - 161
2	0	52	0	N	20 - 161
1	0	53	0	D	19 - 161
2	0	53	0	O	19 - 161
1	0	54	0	D	19 - 160
2	0	54	0	P	19 - 160
1	0	55	0	E	18 - 160
2	0	55	0	F	18 - 160
1	0	56	0	E	20 - 162
2	0	56	0	G	20 - 162
1	0	57	0	E	18 - 160
2	0	57	0	H	18 - 160
1	0	58	0	E	19 - 162
2	0	58	0	I	19 - 162
1	0	59	0	E	18 - 162
2	0	59	0	J	18 - 162
1	0	60	0	E	18 - 162
2	0	60	0	K	18 - 162
1	0	61	0	E	20 - 162
2	0	61	0	L	20 - 162
1	0	62	0	E	18 - 161
2	0	62	0	M	18 - 161
1	0	63	0	E	20 - 161
2	0	63	0	N	20 - 161
1	0	64	0	E	18 - 161
2	0	64	0	O	18 - 161
1	0	65	0	E	18 - 160
2	0	65	0	P	18 - 160
1	0	66	0	F	20 - 160
2	0	66	0	G	20 - 160
1	0	67	0	F	18 - 160
2	0	67	0	H	18 - 160
1	0	68	0	F	19 - 160
2	0	68	0	I	19 - 160
1	0	69	0	F	18 - 160
2	0	69	0	J	18 - 160
1	0	70	0	F	18 - 160
2	0	70	0	K	18 - 160
1	0	71	0	F	20 - 160
2	0	71	0	L	20 - 160
1	0	72	0	F	18 - 160
2	0	72	0	M	18 - 160
1	0	73	0	F	20 - 160
2	0	73	0	N	20 - 160
1	0	74	0	F	18 - 160
2	0	74	0	O	18 - 160
1	0	75	0	F	18 - 161
2	0	75	0	P	18 - 161
1	0	76	0	G	20 - 160
2	0	76	0	H	20 - 160
1	0	77	0	G	20 - 162
2	0	77	0	I	20 - 162
1	0	78	0	G	20 - 163
2	0	78	0	J	20 - 163
1	0	79	0	G	20 - 163
2	0	79	0	K	20 - 163
1	0	80	0	G	20 - 164
2	0	80	0	L	20 - 164
1	0	81	0	G	20 - 161
2	0	81	0	M	20 - 161
1	0	82	0	G	20 - 161
2	0	82	0	N	20 - 161
1	0	83	0	G	20 - 161
2	0	83	0	O	20 - 161
1	0	84	0	G	20 - 160
2	0	84	0	P	20 - 160
1	0	85	0	H	19 - 160
2	0	85	0	I	19 - 160
1	0	86	0	H	18 - 160
2	0	86	0	J	18 - 160
1	0	87	0	H	17 - 160
2	0	87	0	K	17 - 160
1	0	88	0	H	20 - 160
2	0	88	0	L	20 - 160
1	0	89	0	H	18 - 160
2	0	89	0	M	18 - 160
1	0	90	0	H	20 - 160
2	0	90	0	N	20 - 160
1	0	91	0	H	18 - 160
2	0	91	0	O	18 - 160
1	0	92	0	H	18 - 160
2	0	92	0	P	18 - 160
1	0	93	0	I	19 - 162
2	0	93	0	J	19 - 162
1	0	94	0	I	19 - 162
2	0	94	0	K	19 - 162
1	0	95	0	I	20 - 162
2	0	95	0	L	20 - 162
1	0	96	0	I	19 - 161
2	0	96	0	M	19 - 161
1	0	97	0	I	20 - 161
2	0	97	0	N	20 - 161
1	0	98	0	I	19 - 161
2	0	98	0	O	19 - 161
1	0	99	0	I	19 - 160
2	0	99	0	P	19 - 160
1	0	100	0	J	18 - 163
2	0	100	0	K	18 - 163
1	0	101	0	J	20 - 163
2	0	101	0	L	20 - 163
1	0	102	0	J	18 - 161
2	0	102	0	M	18 - 161
1	0	103	0	J	20 - 161
2	0	103	0	N	20 - 161
1	0	104	0	J	18 - 161
2	0	104	0	O	18 - 161
1	0	105	0	J	18 - 160
2	0	105	0	P	18 - 160
1	0	106	0	K	20 - 163
2	0	106	0	L	20 - 163
1	0	107	0	K	18 - 161
2	0	107	0	M	18 - 161
1	0	108	0	K	20 - 161
2	0	108	0	N	20 - 161
1	0	109	0	K	18 - 161
2	0	109	0	O	18 - 161
1	0	110	0	K	18 - 160
2	0	110	0	P	18 - 160
1	0	111	0	L	20 - 161
2	0	111	0	M	20 - 161
1	0	112	0	L	20 - 161
2	0	112	0	N	20 - 161
1	0	113	0	L	20 - 161
2	0	113	0	O	20 - 161
1	0	114	0	L	20 - 160
2	0	114	0	P	20 - 160
1	0	115	0	M	20 - 161
2	0	115	0	N	20 - 161
1	0	116	0	M	18 - 162
2	0	116	0	O	18 - 162
1	0	117	0	M	18 - 160
2	0	117	0	P	18 - 160
1	0	118	0	N	20 - 161
2	0	118	0	O	20 - 161
1	0	119	0	N	20 - 160
2	0	119	0	P	20 - 160
1	0	120	0	O	18 - 160
2	0	120	0	P	18 - 160

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

Protein , 1 types, 16 molecules A B C D E F G H I J K L M N O P

#1: Protein

A B C D E F G H I J K L M N O P
Sterile alpha and TIR motif-containing protein 1 / Sterile alpha and Armadillo repeat protein / Sterile alpha motif domain-containing protein 2 / SAM domain-containing protein 2 / Tir-1 homolog

Details:

Mass: 18823.461 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: SARM1, KIAA0524, SAMD2, SARM / Production host: Escherichia coli (E. coli) / References: UniProt: Q6SZW1

Non-polymers , 5 types, 937 molecules

#2: Chemical

A-601 A-603 B-601 B-602 B-606 B-607 C-602 C-603 C-604 D-601 D-604 D-605 D-606 D-607 D-608 E-601 F-601 I-601 I-602 J-603 ...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol

Details:

Mass: 62.068 Da / Num. of mol.: 43 / Source method: obtained synthetically / Formula: C₂H₆O₂

#3: Chemical

A-602 B-604 C-601 D-603 E-602 F-602 G-601 H-601 I-603 J-606 K-602 L-602 M-601 N-601 O-602 P-603
ChemComp-BME / BETA-MERCAPTOETHANOL / 2-Mercaptoethanol

Details:

Mass: 78.133 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C₂H₆OS

#4: Chemical

B-603 D-602 J-601 J-602 K-603
ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol

Details:

Mass: 106.120 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₄H₁₀O₃

#5: Chemical

B-605 P-604 ChemComp-PGE / TRIETHYLENE GLYCOL / Polyethylene glycol

Details:

Mass: 150.173 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₆H₁₄O₄

#6: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 871 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.92 ų/Da / Density % sol: 57.84 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion; Details: 2% Tacsimate pH=7, 5% v/v 2-Propanol, 0.1 M Imidazole pH=7, 8% w/v polyethylene glycol 3350

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.9795 Å
• Detector: Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Sep 2, 2018
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9795 Å / Relative weight: 1
• Reflection: Resolution: 2.47→56.4 Å / Num. obs: 113145 / % possible obs: 99.4 % / Redundancy: 4.5 % / Net I/σ(I): 7.8
• Reflection shell: Resolution: 2.47→2.51 Å

Processing

Software

Name	Version	Classification
REFMAC	5.8.0238	refinement
XDS		data reduction
XDS		data scaling
CRANK2		phasing

Refinement

Method to determine structure: SAD / Resolution: 2.47→56.4 Å / Cor.coef. F_o:F_c: 0.959 / Cor.coef. F_o:F_c free: 0.946 / Cross valid method: THROUGHOUT / ESU R: 0.396 / ESU R Free: 0.246

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.22969	1333	1.2 %	RANDOM
Rwork	0.18921	-	-	-
obs	0.1897	111794	99.12 %	-

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

Displacement parameters

B_iso mean: 58.202 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.27 Å2	0 Å2	0 Å2
2-	-	-0.27 Å2	0 Å2
3-	-	-	0.54 Å2

Refinement step

Cycle: LAST / Resolution: 2.47→56.4 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19051	0	291	871	20213

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.012	20193
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.457	1.648	27194
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.102	5.008	2494
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.808	20.118	1274
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.868	15	3691
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.47	15	249
X-RAY DIFFRACTION	r_chiral_restr	0.111	0.2	2505
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	15516
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	8.856	10.555	9506
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	10.541	19.771	11898
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	14.207	12.324	10687
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined	17.108	74.915	29139
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

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	4697	0.1
1	2	B	4697	0.1
2	1	A	4683	0.1
2	2	C	4683	0.1
3	1	A	4716	0.09
3	2	D	4716	0.09
4	1	A	4735	0.09
4	2	E	4735	0.09
5	1	A	4722	0.09
5	2	F	4722	0.09
6	1	A	4745	0.09
6	2	G	4745	0.09
7	1	A	4705	0.08
7	2	H	4705	0.08
8	1	A	4710	0.1
8	2	I	4710	0.1
9	1	A	4728	0.1
9	2	J	4728	0.1
10	1	A	4716	0.1
10	2	K	4716	0.1
11	1	A	4759	0.09
11	2	L	4759	0.09
12	1	A	4759	0.09
12	2	M	4759	0.09
13	1	A	4791	0.08
13	2	N	4791	0.08
14	1	A	4728	0.1
14	2	O	4728	0.1
15	1	A	4666	0.1
15	2	P	4666	0.1
16	1	B	4795	0.11
16	2	C	4795	0.11
17	1	B	4735	0.11
17	2	D	4735	0.11
18	1	B	4771	0.1
18	2	E	4771	0.1
19	1	B	4733	0.09
19	2	F	4733	0.09
20	1	B	4788	0.1
20	2	G	4788	0.1
21	1	B	4834	0.08
21	2	H	4834	0.08
22	1	B	4789	0.1
22	2	I	4789	0.1
23	1	B	4755	0.11
23	2	J	4755	0.11
24	1	B	4853	0.1
24	2	K	4853	0.1
25	1	B	4793	0.09
25	2	L	4793	0.09
26	1	B	4756	0.09
26	2	M	4756	0.09
27	1	B	4738	0.09
27	2	N	4738	0.09
28	1	B	4778	0.1
28	2	O	4778	0.1
29	1	B	4698	0.1
29	2	P	4698	0.1
30	1	C	4693	0.11
30	2	D	4693	0.11
31	1	C	4777	0.09
31	2	E	4777	0.09
32	1	C	4683	0.1
32	2	F	4683	0.1
33	1	C	4681	0.1
33	2	G	4681	0.1
34	1	C	4705	0.11
34	2	H	4705	0.11
35	1	C	4719	0.1
35	2	I	4719	0.1
36	1	C	4703	0.11
36	2	J	4703	0.11
37	1	C	4864	0.09
37	2	K	4864	0.09
38	1	C	4709	0.1
38	2	L	4709	0.1
39	1	C	4697	0.11
39	2	M	4697	0.11
40	1	C	4690	0.1
40	2	N	4690	0.1
41	1	C	4716	0.11
41	2	O	4716	0.11
42	1	C	4623	0.11
42	2	P	4623	0.11
43	1	D	4681	0.11
43	2	E	4681	0.11
44	1	D	4661	0.09
44	2	F	4661	0.09
45	1	D	4684	0.11
45	2	G	4684	0.11
46	1	D	4645	0.1
46	2	H	4645	0.1
47	1	D	4671	0.11
47	2	I	4671	0.11
48	1	D	4800	0.09
48	2	J	4800	0.09
49	1	D	4673	0.11
49	2	K	4673	0.11
50	1	D	4698	0.1
50	2	L	4698	0.1
51	1	D	4686	0.1
51	2	M	4686	0.1
52	1	D	4684	0.1
52	2	N	4684	0.1
53	1	D	4661	0.1
53	2	O	4661	0.1
54	1	D	4645	0.1
54	2	P	4645	0.1
55	1	E	4697	0.1
55	2	F	4697	0.1
56	1	E	4717	0.09
56	2	G	4717	0.09
57	1	E	4696	0.1
57	2	H	4696	0.1
58	1	E	4773	0.09
58	2	I	4773	0.09
59	1	E	4697	0.11
59	2	J	4697	0.11
60	1	E	4760	0.09
60	2	K	4760	0.09
61	1	E	4732	0.09
61	2	L	4732	0.09
62	1	E	4736	0.1
62	2	M	4736	0.1
63	1	E	4690	0.09
63	2	N	4690	0.09
64	1	E	4712	0.1
64	2	O	4712	0.1
65	1	E	4648	0.1
65	2	P	4648	0.1
66	1	F	4687	0.1
66	2	G	4687	0.1
67	1	F	4727	0.09
67	2	H	4727	0.09
68	1	F	4703	0.1
68	2	I	4703	0.1
69	1	F	4726	0.09
69	2	J	4726	0.09
70	1	F	4722	0.1
70	2	K	4722	0.1
71	1	F	4704	0.1
71	2	L	4704	0.1
72	1	F	4741	0.09
72	2	M	4741	0.09
73	1	F	4713	0.09
73	2	N	4713	0.09
74	1	F	4733	0.1
74	2	O	4733	0.1
75	1	F	4797	0.09
75	2	P	4797	0.09
76	1	G	4697	0.09
76	2	H	4697	0.09
77	1	G	4725	0.1
77	2	I	4725	0.1
78	1	G	4735	0.1
78	2	J	4735	0.1
79	1	G	4712	0.11
79	2	K	4712	0.11
80	1	G	4808	0.08
80	2	L	4808	0.08
81	1	G	4704	0.1
81	2	M	4704	0.1
82	1	G	4755	0.09
82	2	N	4755	0.09
83	1	G	4731	0.1
83	2	O	4731	0.1
84	1	G	4642	0.1
84	2	P	4642	0.1
85	1	H	4692	0.1
85	2	I	4692	0.1
86	1	H	4681	0.1
86	2	J	4681	0.1
87	1	H	4728	0.11
87	2	K	4728	0.11
88	1	H	4696	0.09
88	2	L	4696	0.09
89	1	H	4722	0.1
89	2	M	4722	0.1
90	1	H	4704	0.08
90	2	N	4704	0.08
91	1	H	4708	0.1
91	2	O	4708	0.1
92	1	H	4659	0.11
92	2	P	4659	0.11
93	1	I	4749	0.12
93	2	J	4749	0.12
94	1	I	4801	0.1
94	2	K	4801	0.1
95	1	I	4824	0.1
95	2	L	4824	0.1
96	1	I	4767	0.11
96	2	M	4767	0.11
97	1	I	4778	0.1
97	2	N	4778	0.1
98	1	I	4773	0.11
98	2	O	4773	0.11
99	1	I	4732	0.11
99	2	P	4732	0.11
100	1	J	4714	0.12
100	2	K	4714	0.12
101	1	J	4730	0.11
101	2	L	4730	0.11
102	1	J	4726	0.1
102	2	M	4726	0.1
103	1	J	4685	0.1
103	2	N	4685	0.1
104	1	J	4713	0.1
104	2	O	4713	0.1
105	1	J	4690	0.1
105	2	P	4690	0.1
106	1	K	4733	0.1
106	2	L	4733	0.1
107	1	K	4752	0.1
107	2	M	4752	0.1
108	1	K	4702	0.09
108	2	N	4702	0.09
109	1	K	4737	0.11
109	2	O	4737	0.11
110	1	K	4638	0.12
110	2	P	4638	0.12
111	1	L	4733	0.1
111	2	M	4733	0.1
112	1	L	4768	0.09
112	2	N	4768	0.09
113	1	L	4746	0.1
113	2	O	4746	0.1
114	1	L	4665	0.1
114	2	P	4665	0.1
115	1	M	4743	0.1
115	2	N	4743	0.1
116	1	M	4785	0.11
116	2	O	4785	0.11
117	1	M	4712	0.1
117	2	P	4712	0.1
118	1	N	4708	0.1
118	2	O	4708	0.1
119	1	N	4621	0.1
119	2	P	4621	0.1
120	1	O	4677	0.11
120	2	P	4677	0.11

LS refinement shell

Resolution: 2.47→2.534 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.34	87	-
Rwork	0.336	8179	-
obs	-	-	99.47 %