PDB-7nzb: Mutant V517L of the SH3 domain of JNK-interacting protein 1 (JIP1)

ID or keywords:

Entry

Database: PDB / ID: 7nzb

Title

Mutant V517L of the SH3 domain of JNK-interacting protein 1 (JIP1)

Components

SH3 domain of JNK-interacting protein 1 (JIP1)

Keywords

SIGNALING PROTEIN / JNK-interacting protein 1 (JIP1) MAPK-kinase scaffolding activity

Function / homology

Function and homology information

dentate gyrus mossy fiber / regulation of CD8-positive, alpha-beta T cell proliferation / negative regulation of JUN kinase activity / MAP-kinase scaffold activity / JUN kinase binding / regulation of JNK cascade / mitogen-activated protein kinase kinase binding / mitogen-activated protein kinase kinase kinase binding / negative regulation of intrinsic apoptotic signaling pathway / dendritic growth cone ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.959 Å

Authors

Perez, L.M. / Ielasi, F.S. / Jensen, M.R. / Palencia, A.

Funding support

France, 2items

Citation

Journal: Nature / Year: 2022
Title: Visualizing protein breathing motions associated with aromatic ring flipping.
Authors: Marino Perez, L. / Ielasi, F.S. / Bessa, L.M. / Maurin, D. / Kragelj, J. / Blackledge, M. / Salvi, N. / Bouvignies, G. / Palencia, A. / Jensen, M.R.

History

Deposition	Mar 23, 2021	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Dec 22, 2021	Provider: repository / Type: Initial release
Revision 1.1	Mar 2, 2022	Group: Database references / Category: citation / citation_author Item: _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed ..._citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Mar 9, 2022	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 1.3	Jan 31, 2024	Group: Data collection / Derived calculations / Refinement description Category: atom_type / chem_comp_atom ...atom_type / chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z ..._atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7nzb.cif.gz	321.8 KB	Display	PDBx/mmCIF format
PDB format	pdb7nzb.ent.gz		Display	PDB format
PDBx/mmJSON format	7nzb.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7nzb_validation.pdf.gz	553.4 KB	Display	wwPDB validaton report
Full document	7nzb_full_validation.pdf.gz	573.9 KB	Display
Data in XML	7nzb_validation.xml.gz	36.5 KB	Display
Data in CIF	7nzb_validation.cif.gz	53.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/nz/7nzb ftp://data.pdbj.org/pub/pdb/validation_reports/nz/7nzb	HTTPS FTP

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Related structure data

Related structure data	7nykSC 7nylC 7nymC 7nynC 7nyoC 7nzcC 7nzdC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2fpe-4 2fpe-2 1qd0-d 6ksn-2 1y7y-d 4ca0-1 2fpe-1 7nyo-1 7nyn-6 7nzb-5 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

7nykSC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#88 - Apr 2007 Clathrin similarity (4)

Deposited unit

AAA: SH3 domain of JNK-interacting protein 1 (JIP1)

BBB: SH3 domain of JNK-interacting protein 1 (JIP1)

CCC: SH3 domain of JNK-interacting protein 1 (JIP1)

DDD: SH3 domain of JNK-interacting protein 1 (JIP1)

EEE: SH3 domain of JNK-interacting protein 1 (JIP1)

FFF: SH3 domain of JNK-interacting protein 1 (JIP1)

GGG: SH3 domain of JNK-interacting protein 1 (JIP1)

HHH: SH3 domain of JNK-interacting protein 1 (JIP1)

III: SH3 domain of JNK-interacting protein 1 (JIP1)

JJJ: SH3 domain of JNK-interacting protein 1 (JIP1)

KKK: SH3 domain of JNK-interacting protein 1 (JIP1)

LLL: SH3 domain of JNK-interacting protein 1 (JIP1)

hetero molecules

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

1

AAA: SH3 domain of JNK-interacting protein 1 (JIP1)

BBB: SH3 domain of JNK-interacting protein 1 (JIP1)

hetero molecules

defined by author&software
Evidence: gel filtration, Chain A forms a dimer with chain B chain C with chain D chain E with chain F chain G with chain H chain I with chain J chain K with L
15.4 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

CCC: SH3 domain of JNK-interacting protein 1 (JIP1)

DDD: SH3 domain of JNK-interacting protein 1 (JIP1)

hetero molecules

defined by author&software
15.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

EEE: SH3 domain of JNK-interacting protein 1 (JIP1)

FFF: SH3 domain of JNK-interacting protein 1 (JIP1)

hetero molecules

defined by author&software
15.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

GGG: SH3 domain of JNK-interacting protein 1 (JIP1)

HHH: SH3 domain of JNK-interacting protein 1 (JIP1)

defined by author&software
15.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

III: SH3 domain of JNK-interacting protein 1 (JIP1)

JJJ: SH3 domain of JNK-interacting protein 1 (JIP1)

defined by author&software
15.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

KKK: SH3 domain of JNK-interacting protein 1 (JIP1)

LLL: SH3 domain of JNK-interacting protein 1 (JIP1)

hetero molecules

defined by author&software
15.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	78.836, 149.720, 68.094
Angle α, β, γ (deg.)	90.000, 105.834, 90.000
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	MET	MET	VAL	VAL	AAA	A	489 - 547	3 - 61
2	1	1	MET	MET	VAL	VAL	BBB	B	489 - 547	3 - 61
3	2	2	MET	MET	THR	THR	AAA	A	489 - 548	3 - 62
4	2	2	MET	MET	THR	THR	CCC	C	489 - 548	3 - 62
5	3	3	GLU	GLU	THR	THR	AAA	A	490 - 548	4 - 62
6	3	3	GLU	GLU	THR	THR	DDD	D	490 - 548	4 - 62
7	4	4	MET	MET	THR	THR	AAA	A	489 - 548	3 - 62
8	4	4	MET	MET	THR	THR	EEE	E	489 - 548	3 - 62
9	5	5	MET	MET	THR	THR	AAA	A	489 - 548	3 - 62
10	5	5	MET	MET	THR	THR	FFF	F	489 - 548	3 - 62
11	6	6	MET	MET	LYS	LYS	AAA	A	489 - 549	3 - 63
12	6	6	MET	MET	LYS	LYS	GGG	G	489 - 549	3 - 63
13	7	7	MET	MET	VAL	VAL	AAA	A	489 - 547	3 - 61
14	7	7	MET	MET	VAL	VAL	HHH	H	489 - 547	3 - 61
15	8	8	MET	MET	THR	THR	AAA	A	489 - 548	3 - 62
16	8	8	MET	MET	THR	THR	III	I	489 - 548	3 - 62
17	9	9	MET	MET	VAL	VAL	AAA	A	489 - 547	3 - 61
18	9	9	MET	MET	VAL	VAL	JJJ	J	489 - 547	3 - 61
19	10	10	MET	MET	THR	THR	AAA	A	489 - 548	3 - 62
20	10	10	MET	MET	THR	THR	KKK	K	489 - 548	3 - 62
21	11	11	MET	MET	THR	THR	AAA	A	489 - 548	3 - 62
22	11	11	MET	MET	THR	THR	LLL	L	489 - 548	3 - 62
23	12	12	MET	MET	VAL	VAL	BBB	B	489 - 547	3 - 61
24	12	12	MET	MET	VAL	VAL	CCC	C	489 - 547	3 - 61
25	13	13	GLU	GLU	VAL	VAL	BBB	B	490 - 547	4 - 61
26	13	13	GLU	GLU	VAL	VAL	DDD	D	490 - 547	4 - 61
27	14	14	MET	MET	VAL	VAL	BBB	B	489 - 547	3 - 61
28	14	14	MET	MET	VAL	VAL	EEE	E	489 - 547	3 - 61
29	15	15	MET	MET	VAL	VAL	BBB	B	489 - 547	3 - 61
30	15	15	MET	MET	VAL	VAL	FFF	F	489 - 547	3 - 61
31	16	16	MET	MET	VAL	VAL	BBB	B	489 - 547	3 - 61
32	16	16	MET	MET	VAL	VAL	GGG	G	489 - 547	3 - 61
33	17	17	MET	MET	VAL	VAL	BBB	B	489 - 547	3 - 61
34	17	17	MET	MET	VAL	VAL	HHH	H	489 - 547	3 - 61
35	18	18	MET	MET	VAL	VAL	BBB	B	489 - 547	3 - 61
36	18	18	MET	MET	VAL	VAL	III	I	489 - 547	3 - 61
37	19	19	MET	MET	THR	THR	BBB	B	489 - 548	3 - 62
38	19	19	MET	MET	THR	THR	JJJ	J	489 - 548	3 - 62
39	20	20	MET	MET	VAL	VAL	BBB	B	489 - 547	3 - 61
40	20	20	MET	MET	VAL	VAL	KKK	K	489 - 547	3 - 61
41	21	21	MET	MET	THR	THR	BBB	B	489 - 548	3 - 62
42	21	21	MET	MET	THR	THR	LLL	L	489 - 548	3 - 62
43	22	22	GLU	GLU	THR	THR	CCC	C	490 - 548	4 - 62
44	22	22	GLU	GLU	THR	THR	DDD	D	490 - 548	4 - 62
45	23	23	HIS	HIS	THR	THR	CCC	C	488 - 548	2 - 62
46	23	23	HIS	HIS	THR	THR	EEE	E	488 - 548	2 - 62
47	24	24	HIS	HIS	THR	THR	CCC	C	488 - 548	2 - 62
48	24	24	HIS	HIS	THR	THR	FFF	F	488 - 548	2 - 62
49	25	25	MET	MET	THR	THR	CCC	C	489 - 548	3 - 62
50	25	25	MET	MET	THR	THR	GGG	G	489 - 548	3 - 62
51	26	26	HIS	HIS	VAL	VAL	CCC	C	488 - 547	2 - 61
52	26	26	HIS	HIS	VAL	VAL	HHH	H	488 - 547	2 - 61
53	27	27	HIS	HIS	THR	THR	CCC	C	488 - 548	2 - 62
54	27	27	HIS	HIS	THR	THR	III	I	488 - 548	2 - 62
55	28	28	MET	MET	VAL	VAL	CCC	C	489 - 547	3 - 61
56	28	28	MET	MET	VAL	VAL	JJJ	J	489 - 547	3 - 61
57	29	29	HIS	HIS	THR	THR	CCC	C	488 - 548	2 - 62
58	29	29	HIS	HIS	THR	THR	KKK	K	488 - 548	2 - 62
59	30	30	MET	MET	VAL	VAL	CCC	C	489 - 547	3 - 61
60	30	30	MET	MET	VAL	VAL	LLL	L	489 - 547	3 - 61
61	31	31	GLU	GLU	THR	THR	DDD	D	490 - 548	4 - 62
62	31	31	GLU	GLU	THR	THR	EEE	E	490 - 548	4 - 62
63	32	32	GLU	GLU	THR	THR	DDD	D	490 - 548	4 - 62
64	32	32	GLU	GLU	THR	THR	FFF	F	490 - 548	4 - 62
65	33	33	GLU	GLU	THR	THR	DDD	D	490 - 548	4 - 62
66	33	33	GLU	GLU	THR	THR	GGG	G	490 - 548	4 - 62
67	34	34	GLU	GLU	VAL	VAL	DDD	D	490 - 547	4 - 61
68	34	34	GLU	GLU	VAL	VAL	HHH	H	490 - 547	4 - 61
69	35	35	GLU	GLU	THR	THR	DDD	D	490 - 548	4 - 62
70	35	35	GLU	GLU	THR	THR	III	I	490 - 548	4 - 62
71	36	36	GLU	GLU	VAL	VAL	DDD	D	490 - 547	4 - 61
72	36	36	GLU	GLU	VAL	VAL	JJJ	J	490 - 547	4 - 61
73	37	37	GLU	GLU	THR	THR	DDD	D	490 - 548	4 - 62
74	37	37	GLU	GLU	THR	THR	KKK	K	490 - 548	4 - 62
75	38	38	GLU	GLU	VAL	VAL	DDD	D	490 - 547	4 - 61
76	38	38	GLU	GLU	VAL	VAL	LLL	L	490 - 547	4 - 61
77	39	39	HIS	HIS	LYS	LYS	EEE	E	488 - 549	2 - 63
78	39	39	HIS	HIS	LYS	LYS	FFF	F	488 - 549	2 - 63
79	40	40	MET	MET	THR	THR	EEE	E	489 - 548	3 - 62
80	40	40	MET	MET	THR	THR	GGG	G	489 - 548	3 - 62
81	41	41	HIS	HIS	VAL	VAL	EEE	E	488 - 547	2 - 61
82	41	41	HIS	HIS	VAL	VAL	HHH	H	488 - 547	2 - 61
83	42	42	HIS	HIS	LYS	LYS	EEE	E	488 - 549	2 - 63
84	42	42	HIS	HIS	LYS	LYS	III	I	488 - 549	2 - 63
85	43	43	MET	MET	VAL	VAL	EEE	E	489 - 547	3 - 61
86	43	43	MET	MET	VAL	VAL	JJJ	J	489 - 547	3 - 61
87	44	44	HIS	HIS	LYS	LYS	EEE	E	488 - 549	2 - 63
88	44	44	HIS	HIS	LYS	LYS	KKK	K	488 - 549	2 - 63
89	45	45	MET	MET	VAL	VAL	EEE	E	489 - 547	3 - 61
90	45	45	MET	MET	VAL	VAL	LLL	L	489 - 547	3 - 61
91	46	46	MET	MET	THR	THR	FFF	F	489 - 548	3 - 62
92	46	46	MET	MET	THR	THR	GGG	G	489 - 548	3 - 62
93	47	47	HIS	HIS	VAL	VAL	FFF	F	488 - 547	2 - 61
94	47	47	HIS	HIS	VAL	VAL	HHH	H	488 - 547	2 - 61
95	48	48	HIS	HIS	LYS	LYS	FFF	F	488 - 549	2 - 63
96	48	48	HIS	HIS	LYS	LYS	III	I	488 - 549	2 - 63
97	49	49	MET	MET	VAL	VAL	FFF	F	489 - 547	3 - 61
98	49	49	MET	MET	VAL	VAL	JJJ	J	489 - 547	3 - 61
99	50	50	HIS	HIS	LYS	LYS	FFF	F	488 - 549	2 - 63
100	50	50	HIS	HIS	LYS	LYS	KKK	K	488 - 549	2 - 63
101	51	51	MET	MET	VAL	VAL	FFF	F	489 - 547	3 - 61
102	51	51	MET	MET	VAL	VAL	LLL	L	489 - 547	3 - 61
103	52	52	MET	MET	VAL	VAL	GGG	G	489 - 547	3 - 61
104	52	52	MET	MET	VAL	VAL	HHH	H	489 - 547	3 - 61
105	53	53	MET	MET	THR	THR	GGG	G	489 - 548	3 - 62
106	53	53	MET	MET	THR	THR	III	I	489 - 548	3 - 62
107	54	54	MET	MET	VAL	VAL	GGG	G	489 - 547	3 - 61
108	54	54	MET	MET	VAL	VAL	JJJ	J	489 - 547	3 - 61
109	55	55	MET	MET	THR	THR	GGG	G	489 - 548	3 - 62
110	55	55	MET	MET	THR	THR	KKK	K	489 - 548	3 - 62
111	56	56	MET	MET	THR	THR	GGG	G	489 - 548	3 - 62
112	56	56	MET	MET	THR	THR	LLL	L	489 - 548	3 - 62
113	57	57	HIS	HIS	VAL	VAL	HHH	H	488 - 547	2 - 61
114	57	57	HIS	HIS	VAL	VAL	III	I	488 - 547	2 - 61
115	58	58	MET	MET	VAL	VAL	HHH	H	489 - 547	3 - 61
116	58	58	MET	MET	VAL	VAL	JJJ	J	489 - 547	3 - 61
117	59	59	HIS	HIS	VAL	VAL	HHH	H	488 - 547	2 - 61
118	59	59	HIS	HIS	VAL	VAL	KKK	K	488 - 547	2 - 61
119	60	60	MET	MET	THR	THR	HHH	H	489 - 548	3 - 62
120	60	60	MET	MET	THR	THR	LLL	L	489 - 548	3 - 62
121	61	61	MET	MET	VAL	VAL	III	I	489 - 547	3 - 61
122	61	61	MET	MET	VAL	VAL	JJJ	J	489 - 547	3 - 61
123	62	62	HIS	HIS	LYS	LYS	III	I	488 - 549	2 - 63
124	62	62	HIS	HIS	LYS	LYS	KKK	K	488 - 549	2 - 63
125	63	63	MET	MET	VAL	VAL	III	I	489 - 547	3 - 61
126	63	63	MET	MET	VAL	VAL	LLL	L	489 - 547	3 - 61
127	64	64	MET	MET	VAL	VAL	JJJ	J	489 - 547	3 - 61
128	64	64	MET	MET	VAL	VAL	KKK	K	489 - 547	3 - 61
129	65	65	MET	MET	THR	THR	JJJ	J	489 - 548	3 - 62
130	65	65	MET	MET	THR	THR	LLL	L	489 - 548	3 - 62
131	66	66	MET	MET	VAL	VAL	KKK	K	489 - 547	3 - 61
132	66	66	MET	MET	VAL	VAL	LLL	L	489 - 547	3 - 61

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	SH3 domain of JNK-interacting protein 1 (JIP1) / JIP-1 / JNK-interacting protein 1 / Islet-brain 1 / IB-1 / JNK MAP kinase scaffold protein 1 / ...JIP-1 / JNK-interacting protein 1 / Islet-brain 1 / IB-1 / JNK MAP kinase scaffold protein 1 / Mitogen-activated protein kinase 8-interacting protein 1 / C-Jun-amino-terminal kinase-interacting protein 1 Mass: 7540.395 Da / Num. of mol.: 12 / Mutation: V517L Source method: isolated from a genetically manipulated source Details: GHM belongs to expression vector pET28a / Source: (gene. exp.) Homo sapiens (human) / Gene: MAPK8IP1, IB1, JIP1, PRKM8IP / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9UQF2, phosphoinositide 5-phosphatase
#2: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO₄
#3: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 574 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.2 Å³/Da / Density % sol: 42.7 % / Description: 3D well shaped needles
Crystal grow	Temperature: 293 K / Method: vapor diffusion / pH: 7.5 Details: 0.1 M HEPES pH 7.5, 1-5 % PEG 400, 2-2.5 M ammonium sulfate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: MASSIF-1 / Wavelength: 0.96545 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 20, 2020 / Details: Diamond beam splitter-monochromator
Radiation	Monochromator: SILICON CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.96545 Å / Relative weight: 1
Reflection	Resolution: 1.959→67.659 Å / Num. obs: 47266 / % possible obs: 97 % / Redundancy: 2.7 % / CC_1/2: 0.988 / Net I/σ(I): 8.5
Reflection shell	Resolution: 1.959→1.993 Å / Mean I/σ(I) obs: 2.4 / Num. unique obs: 2676 / CC_1/2: 0.922 / % possible all: 97.8

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Processing

Software

Name	Version	Classification
REFMAC	7.1.007	refinement
autoPROC		data reduction
autoPROC		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7NYK

7nyk

Resolution: 1.959→67.659 Å / Cor.coef. F_o:F_c: 0.95 / Cor.coef. F_o:F_c free: 0.91 / SU B: 19.631 / SU ML: 0.262 / Cross valid method: FREE R-VALUE / ESU R: 0.293 / ESU R Free: 0.229
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.281	2330	4.932 %
R_work	0.2247	44916	-
all	0.227	-	-
obs	-	47246	86.843 %

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: 46.086 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.12 Å²	0 Å²	-3.918 Å²
2-	-	-0.479 Å²	0 Å²
3-	-	-	2.224 Å²

Refinement step

Cycle: LAST / Resolution: 1.959→67.659 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6204	0	57	574	6835

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.013	6424
X-RAY DIFFRACTION	r_bond_other_d	0.009	0.017	5751
X-RAY DIFFRACTION	r_angle_refined_deg	1.821	1.662	8710
X-RAY DIFFRACTION	r_angle_other_deg	1.373	1.575	13193
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	8.942	5	720
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	28.399	21.599	444
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	20.05	15	1006
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.452	15	60
X-RAY DIFFRACTION	r_chiral_restr	0.082	0.2	768
X-RAY DIFFRACTION	r_gen_planes_refined	0.011	0.02	7278
X-RAY DIFFRACTION	r_gen_planes_other	0.005	0.02	1598
X-RAY DIFFRACTION	r_nbd_refined	0.214	0.2	1174
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.228	0.2	6072
X-RAY DIFFRACTION	r_nbtor_refined	0.176	0.2	2882
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.084	0.2	3310
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.236	0.2	300
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.142	0.2	5
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.331	0.2	81
X-RAY DIFFRACTION	r_nbd_other	0.339	0.2	149
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.253	0.2	36
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.051	0.2	1
X-RAY DIFFRACTION	r_mcbond_it	2.36	1.493	2917
X-RAY DIFFRACTION	r_mcbond_other	2.36	1.493	2916
X-RAY DIFFRACTION	r_mcangle_it	4.003	2.19	3624
X-RAY DIFFRACTION	r_mcangle_other	4.003	2.191	3625
X-RAY DIFFRACTION	r_scbond_it	2.426	1.785	3501
X-RAY DIFFRACTION	r_scbond_other	2.423	1.781	3498
X-RAY DIFFRACTION	r_scangle_it	3.946	2.547	5082
X-RAY DIFFRACTION	r_scangle_other	3.946	2.54	5077
X-RAY DIFFRACTION	r_lrange_it	9.776	18.245	6959
X-RAY DIFFRACTION	r_lrange_other	9.776	18.25	6960
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.108	0.05	1802
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.082	0.05	1909
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.115	0.05	1822
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.085	0.05	1911
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.099	0.05	1882
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.1	0.05	1946
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.111	0.05	1842
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.083	0.05	1896
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.106	0.05	1869
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.101	0.05	1895
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.133	0.05	1843
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.102	0.05	1844
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.108	0.05	1872
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.105	0.05	1845
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.097	0.05	1871
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.11	0.05	1849
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.113	0.05	1822
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.101	0.05	1852
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.105	0.05	1841
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.103	0.05	1861
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.133	0.05	1764
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.113	0.05	1874
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.083	0.05	1956
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.099	0.05	1935
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.085	0.05	1943
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.112	0.05	1878
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.081	0.05	1944
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.093	0.05	1895
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.096	0.05	1957
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.125	0.05	1814
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.116	0.05	1874
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.101	0.05	1907
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.119	0.05	1871
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.087	0.05	1860
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.111	0.05	1875
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.107	0.05	1835
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.118	0.05	1872
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.133	0.05	1757
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.102	0.05	1980
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.096	0.05	1922
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.116	0.05	1876
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.086	0.05	1951
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.105	0.05	1882
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.107	0.05	1960
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.126	0.05	1800
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.107	0.05	1931
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.106	0.05	1880
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.095	0.05	1958
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.087	0.05	1884
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.116	0.05	1979
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.118	0.05	1804
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.118	0.05	1864
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.072	0.05	1940
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.108	0.05	1882
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.091	0.05	1947
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.14	0.05	1841
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.118	0.05	1874
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.098	0.05	1884
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.135	0.05	1868
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.123	0.05	1818
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.093	0.05	1878
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.085	0.05	1981
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.122	0.05	1802
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.113	0.05	1866
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.107	0.05	1852
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.136	0.05	1800

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	AAA	X-RAY DIFFRACTION	Local ncs	0.10797	0.05009
1	2	BBB	X-RAY DIFFRACTION	Local ncs	0.10797	0.05009
2	3	AAA	X-RAY DIFFRACTION	Local ncs	0.08229	0.0501
2	4	CCC	X-RAY DIFFRACTION	Local ncs	0.08229	0.0501
3	5	AAA	X-RAY DIFFRACTION	Local ncs	0.11543	0.0501
3	6	DDD	X-RAY DIFFRACTION	Local ncs	0.11543	0.0501
4	7	AAA	X-RAY DIFFRACTION	Local ncs	0.08479	0.0501
4	8	EEE	X-RAY DIFFRACTION	Local ncs	0.08479	0.0501
5	9	AAA	X-RAY DIFFRACTION	Local ncs	0.09927	0.0501
5	10	FFF	X-RAY DIFFRACTION	Local ncs	0.09927	0.0501
6	11	AAA	X-RAY DIFFRACTION	Local ncs	0.10049	0.0501
6	12	GGG	X-RAY DIFFRACTION	Local ncs	0.10049	0.0501
7	13	AAA	X-RAY DIFFRACTION	Local ncs	0.1112	0.0501
7	14	HHH	X-RAY DIFFRACTION	Local ncs	0.1112	0.0501
8	15	AAA	X-RAY DIFFRACTION	Local ncs	0.08348	0.0501
8	16	III	X-RAY DIFFRACTION	Local ncs	0.08348	0.0501
9	17	AAA	X-RAY DIFFRACTION	Local ncs	0.10616	0.0501
9	18	JJJ	X-RAY DIFFRACTION	Local ncs	0.10616	0.0501
10	19	AAA	X-RAY DIFFRACTION	Local ncs	0.10147	0.0501
10	20	KKK	X-RAY DIFFRACTION	Local ncs	0.10147	0.0501
11	21	AAA	X-RAY DIFFRACTION	Local ncs	0.13336	0.0501
11	22	LLL	X-RAY DIFFRACTION	Local ncs	0.13336	0.0501
12	23	BBB	X-RAY DIFFRACTION	Local ncs	0.10242	0.05009
12	24	CCC	X-RAY DIFFRACTION	Local ncs	0.10242	0.05009
13	25	BBB	X-RAY DIFFRACTION	Local ncs	0.10764	0.0501
13	26	DDD	X-RAY DIFFRACTION	Local ncs	0.10764	0.0501
14	27	BBB	X-RAY DIFFRACTION	Local ncs	0.10519	0.05009
14	28	EEE	X-RAY DIFFRACTION	Local ncs	0.10519	0.05009
15	29	BBB	X-RAY DIFFRACTION	Local ncs	0.09675	0.0501
15	30	FFF	X-RAY DIFFRACTION	Local ncs	0.09675	0.0501
16	31	BBB	X-RAY DIFFRACTION	Local ncs	0.10971	0.0501
16	32	GGG	X-RAY DIFFRACTION	Local ncs	0.10971	0.0501
17	33	BBB	X-RAY DIFFRACTION	Local ncs	0.11292	0.05009
17	34	HHH	X-RAY DIFFRACTION	Local ncs	0.11292	0.05009
18	35	BBB	X-RAY DIFFRACTION	Local ncs	0.10105	0.0501
18	36	III	X-RAY DIFFRACTION	Local ncs	0.10105	0.0501
19	37	BBB	X-RAY DIFFRACTION	Local ncs	0.1047	0.05009
19	38	JJJ	X-RAY DIFFRACTION	Local ncs	0.1047	0.05009
20	39	BBB	X-RAY DIFFRACTION	Local ncs	0.10282	0.0501
20	40	KKK	X-RAY DIFFRACTION	Local ncs	0.10282	0.0501
21	41	BBB	X-RAY DIFFRACTION	Local ncs	0.13336	0.05009
21	42	LLL	X-RAY DIFFRACTION	Local ncs	0.13336	0.05009
22	43	CCC	X-RAY DIFFRACTION	Local ncs	0.11311	0.0501
22	44	DDD	X-RAY DIFFRACTION	Local ncs	0.11311	0.0501
23	45	CCC	X-RAY DIFFRACTION	Local ncs	0.08301	0.0501
23	46	EEE	X-RAY DIFFRACTION	Local ncs	0.08301	0.0501
24	47	CCC	X-RAY DIFFRACTION	Local ncs	0.09913	0.0501
24	48	FFF	X-RAY DIFFRACTION	Local ncs	0.09913	0.0501
25	49	CCC	X-RAY DIFFRACTION	Local ncs	0.08549	0.0501
25	50	GGG	X-RAY DIFFRACTION	Local ncs	0.08549	0.0501
26	51	CCC	X-RAY DIFFRACTION	Local ncs	0.11198	0.0501
26	52	HHH	X-RAY DIFFRACTION	Local ncs	0.11198	0.0501
27	53	CCC	X-RAY DIFFRACTION	Local ncs	0.08052	0.0501
27	54	III	X-RAY DIFFRACTION	Local ncs	0.08052	0.0501
28	55	CCC	X-RAY DIFFRACTION	Local ncs	0.09283	0.0501
28	56	JJJ	X-RAY DIFFRACTION	Local ncs	0.09283	0.0501
29	57	CCC	X-RAY DIFFRACTION	Local ncs	0.09634	0.0501
29	58	KKK	X-RAY DIFFRACTION	Local ncs	0.09634	0.0501
30	59	CCC	X-RAY DIFFRACTION	Local ncs	0.1245	0.05009
30	60	LLL	X-RAY DIFFRACTION	Local ncs	0.1245	0.05009
31	61	DDD	X-RAY DIFFRACTION	Local ncs	0.1164	0.0501
31	62	EEE	X-RAY DIFFRACTION	Local ncs	0.1164	0.0501
32	63	DDD	X-RAY DIFFRACTION	Local ncs	0.10131	0.05011
32	64	FFF	X-RAY DIFFRACTION	Local ncs	0.10131	0.05011
33	65	DDD	X-RAY DIFFRACTION	Local ncs	0.11891	0.0501
33	66	GGG	X-RAY DIFFRACTION	Local ncs	0.11891	0.0501
34	67	DDD	X-RAY DIFFRACTION	Local ncs	0.08704	0.0501
34	68	HHH	X-RAY DIFFRACTION	Local ncs	0.08704	0.0501
35	69	DDD	X-RAY DIFFRACTION	Local ncs	0.11091	0.0501
35	70	III	X-RAY DIFFRACTION	Local ncs	0.11091	0.0501
36	71	DDD	X-RAY DIFFRACTION	Local ncs	0.10738	0.0501
36	72	JJJ	X-RAY DIFFRACTION	Local ncs	0.10738	0.0501
37	73	DDD	X-RAY DIFFRACTION	Local ncs	0.11772	0.0501
37	74	KKK	X-RAY DIFFRACTION	Local ncs	0.11772	0.0501
38	75	DDD	X-RAY DIFFRACTION	Local ncs	0.13339	0.0501
38	76	LLL	X-RAY DIFFRACTION	Local ncs	0.13339	0.0501
39	77	EEE	X-RAY DIFFRACTION	Local ncs	0.10175	0.0501
39	78	FFF	X-RAY DIFFRACTION	Local ncs	0.10175	0.0501
40	79	EEE	X-RAY DIFFRACTION	Local ncs	0.09575	0.0501
40	80	GGG	X-RAY DIFFRACTION	Local ncs	0.09575	0.0501
41	81	EEE	X-RAY DIFFRACTION	Local ncs	0.11637	0.0501
41	82	HHH	X-RAY DIFFRACTION	Local ncs	0.11637	0.0501
42	83	EEE	X-RAY DIFFRACTION	Local ncs	0.08643	0.0501
42	84	III	X-RAY DIFFRACTION	Local ncs	0.08643	0.0501
43	85	EEE	X-RAY DIFFRACTION	Local ncs	0.10497	0.0501
43	86	JJJ	X-RAY DIFFRACTION	Local ncs	0.10497	0.0501
44	87	EEE	X-RAY DIFFRACTION	Local ncs	0.10684	0.0501
44	88	KKK	X-RAY DIFFRACTION	Local ncs	0.10684	0.0501
45	89	EEE	X-RAY DIFFRACTION	Local ncs	0.12635	0.05009
45	90	LLL	X-RAY DIFFRACTION	Local ncs	0.12635	0.05009
46	91	FFF	X-RAY DIFFRACTION	Local ncs	0.10709	0.05011
46	92	GGG	X-RAY DIFFRACTION	Local ncs	0.10709	0.05011
47	93	FFF	X-RAY DIFFRACTION	Local ncs	0.10554	0.0501
47	94	HHH	X-RAY DIFFRACTION	Local ncs	0.10554	0.0501
48	95	FFF	X-RAY DIFFRACTION	Local ncs	0.09509	0.05011
48	96	III	X-RAY DIFFRACTION	Local ncs	0.09509	0.05011
49	97	FFF	X-RAY DIFFRACTION	Local ncs	0.08657	0.0501
49	98	JJJ	X-RAY DIFFRACTION	Local ncs	0.08657	0.0501
50	99	FFF	X-RAY DIFFRACTION	Local ncs	0.1164	0.0501
50	100	KKK	X-RAY DIFFRACTION	Local ncs	0.1164	0.0501
51	101	FFF	X-RAY DIFFRACTION	Local ncs	0.11755	0.05009
51	102	LLL	X-RAY DIFFRACTION	Local ncs	0.11755	0.05009
52	103	GGG	X-RAY DIFFRACTION	Local ncs	0.11793	0.0501
52	104	HHH	X-RAY DIFFRACTION	Local ncs	0.11793	0.0501
53	105	GGG	X-RAY DIFFRACTION	Local ncs	0.07207	0.05011
53	106	III	X-RAY DIFFRACTION	Local ncs	0.07207	0.05011
54	107	GGG	X-RAY DIFFRACTION	Local ncs	0.1076	0.0501
54	108	JJJ	X-RAY DIFFRACTION	Local ncs	0.1076	0.0501
55	109	GGG	X-RAY DIFFRACTION	Local ncs	0.09059	0.05011
55	110	KKK	X-RAY DIFFRACTION	Local ncs	0.09059	0.05011
56	111	GGG	X-RAY DIFFRACTION	Local ncs	0.13977	0.05009
56	112	LLL	X-RAY DIFFRACTION	Local ncs	0.13977	0.05009
57	113	HHH	X-RAY DIFFRACTION	Local ncs	0.11779	0.0501
57	114	III	X-RAY DIFFRACTION	Local ncs	0.11779	0.0501
58	115	HHH	X-RAY DIFFRACTION	Local ncs	0.09843	0.0501
58	116	JJJ	X-RAY DIFFRACTION	Local ncs	0.09843	0.0501
59	117	HHH	X-RAY DIFFRACTION	Local ncs	0.13515	0.0501
59	118	KKK	X-RAY DIFFRACTION	Local ncs	0.13515	0.0501
60	119	HHH	X-RAY DIFFRACTION	Local ncs	0.12291	0.05009
60	120	LLL	X-RAY DIFFRACTION	Local ncs	0.12291	0.05009
61	121	III	X-RAY DIFFRACTION	Local ncs	0.09278	0.0501
61	122	JJJ	X-RAY DIFFRACTION	Local ncs	0.09278	0.0501
62	123	III	X-RAY DIFFRACTION	Local ncs	0.08456	0.0501
62	124	KKK	X-RAY DIFFRACTION	Local ncs	0.08456	0.0501
63	125	III	X-RAY DIFFRACTION	Local ncs	0.1218	0.05009
63	126	LLL	X-RAY DIFFRACTION	Local ncs	0.1218	0.05009
64	127	JJJ	X-RAY DIFFRACTION	Local ncs	0.11323	0.0501
64	128	KKK	X-RAY DIFFRACTION	Local ncs	0.11323	0.0501
65	129	JJJ	X-RAY DIFFRACTION	Local ncs	0.1069	0.0501
65	130	LLL	X-RAY DIFFRACTION	Local ncs	0.1069	0.0501
66	131	KKK	X-RAY DIFFRACTION	Local ncs	0.13645	0.05009
66	132	LLL	X-RAY DIFFRACTION	Local ncs	0.13645	0.05009

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.959-2.01	0.368	188	0.364	3754	X-RAY DIFFRACTION	98.2797
2.01-2.065	0.342	96	0.36	2007	X-RAY DIFFRACTION	53.2945
2.065-2.125	0.275	100	0.334	1985	X-RAY DIFFRACTION	55.1004
2.125-2.19	0.299	181	0.326	3460	X-RAY DIFFRACTION	99.3994
2.19-2.262	0.331	105	0.292	2060	X-RAY DIFFRACTION	59.9391
2.262-2.341	0.302	161	0.262	3274	X-RAY DIFFRACTION	99.5941
2.341-2.429	0.309	176	0.27	3160	X-RAY DIFFRACTION	99.9101
2.429-2.529	0.346	171	0.241	3044	X-RAY DIFFRACTION	99.659
2.529-2.641	0.345	162	0.259	2714	X-RAY DIFFRACTION	92.7443
2.641-2.77	0.295	74	0.208	1668	X-RAY DIFFRACTION	59.5759
2.77-2.919	0.289	128	0.203	2695	X-RAY DIFFRACTION	99.2267
2.919-3.096	0.302	130	0.203	2498	X-RAY DIFFRACTION	99.5078
3.096-3.309	0.278	131	0.203	2328	X-RAY DIFFRACTION	99.1532
3.309-3.574	0.28	102	0.205	1838	X-RAY DIFFRACTION	82.5532
3.574-3.914	0.242	91	0.217	1983	X-RAY DIFFRACTION	97.0519
3.914-4.375	0.217	83	0.16	1835	X-RAY DIFFRACTION	98.917
4.375-5.048	0.204	84	0.16	1614	X-RAY DIFFRACTION	98.8359
5.048-6.176	0.272	69	0.198	1371	X-RAY DIFFRACTION	98.5626
6.176-8.705	0.303	55	0.212	1058	X-RAY DIFFRACTION	98.2348

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	3.8994	0.1605	1.5165	6.7471	-0.7181	4.1609	-0.0941	-0.3083	0.2796	0.2825	0.0034	0.2736	-0.1927	-0.3252	0.0907	0.1676	0.0538	0.0544	0.3548	-0.0199	0.1877	20.549	29.875	8.716
2	4.6945	0.449	2.5984	5.3676	-1.1001	3.8653	0.735	-0.2631	-0.6062	0.1731	-0.1167	-0.6051	0.4122	-0.0444	-0.6183	0.2435	-0.0384	-0.0993	0.3157	0.0244	0.3287	31.04	12.922	12.43
3	1.8333	0.3642	-0.0348	4.5827	0.6053	1.8053	-0.164	-0.0123	0.0997	-0.1674	-0.0704	-0.04	-0.2584	0.0757	0.2343	0.2986	0.0609	-0.1014	0.2553	-0.0408	0.2234	16.762	54.123	-7.302
4	1.4768	0.7945	1.5011	1.6111	-0.1286	4.4253	0.0439	-0.2441	-0.0119	-0.46	0.0847	0.316	0.3271	-0.1466	-0.1286	0.3488	0.0194	-0.1547	0.2401	-0.0158	0.3146	5.467	38.112	-12.394
5	2.797	0.3684	2.322	4.8014	0.6921	4.5214	0.4281	-0.0346	-0.0014	0.2318	0.0769	0.0374	0.1441	-0.2038	-0.505	0.209	0.0145	0.0509	0.2883	-0.0155	0.2132	20.878	78.027	7.955
6	3.2964	-1.9288	4.0644	2.2736	-2.1088	5.2543	0.6691	0.3361	-0.3909	0.4994	0.1449	-0.3039	1.0264	0.3897	-0.814	0.8149	0.3151	-0.5092	0.1877	-0.0715	0.5762	32.943	61.97	12.413
7	3.3671	-1.5956	1.458	2.892	-1.077	5.1876	-0.6325	0.2969	0.0154	0.0566	0.1372	-0.0253	-0.3064	-0.0017	0.4953	0.6333	-0.271	-0.4768	0.1343	0.1684	0.503	0.415	65.138	17.249
8	2.0328	0.8491	1.2735	5.097	0.0347	2.2426	-0.2408	-0.0899	-0.144	0.2706	-0.2035	0.0679	-0.2537	-0.0301	0.4443	0.36	-0.1205	-0.1731	0.1532	0.0785	0.3315	2.542	49.68	30.709
9	6.2309	-0.7707	3.0628	3.1677	-1.2023	5.1378	-0.0882	0.685	0.3205	-0.0583	0.0796	-0.0267	-0.0096	0.2911	0.0086	0.1917	0.0056	0.0329	0.2904	-0.0052	0.2661	38.686	89.219	17.137
10	2.074	0.8037	1.2228	4.0811	0.7705	2.1872	0.5739	0.0888	-0.0531	0.2899	-0.1185	0.1183	0.394	0.0413	-0.4554	0.4056	0.1032	-0.2198	0.1647	-0.077	0.2896	42.241	73.77	29.701
11	6.414	-1.0806	5.3734	3.7624	0.3043	5.0636	-0.8367	-0.3225	0.9425	-0.4018	-0.2012	-0.0041	-0.7022	-0.3926	1.0379	0.4641	0.0546	0.0358	0.3486	-0.1327	0.4401	38.646	39.241	19.313
12	3.6835	0.6585	2.9389	7.444	0.5601	4.3777	0.1519	-0.7062	-0.0994	0.2979	0.1796	0.1377	0.4005	-0.8175	-0.3315	0.1874	-0.0279	0.0315	0.4688	0.0948	0.1909	42.274	22.476	30.499

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	AAA	489 - 549
2	X-RAY DIFFRACTION	2	ALL	BBB	489 - 548
3	X-RAY DIFFRACTION	3	ALL	CCC	488 - 549
4	X-RAY DIFFRACTION	4	ALL	DDD	490 - 549
5	X-RAY DIFFRACTION	5	ALL	EEE	488 - 549
6	X-RAY DIFFRACTION	6	ALL	FFF	488 - 549
7	X-RAY DIFFRACTION	7	ALL	GGG	489 - 549
8	X-RAY DIFFRACTION	8	ALL	HHH	488 - 548
9	X-RAY DIFFRACTION	9	ALL	III	488 - 549
10	X-RAY DIFFRACTION	10	ALL	JJJ	489 - 548
11	X-RAY DIFFRACTION	11	ALL	KKK	488 - 549
12	X-RAY DIFFRACTION	12	ALL	LLL	489 - 548

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