PDB-8aff: Wild type oxalyl-CoA synthetase Pcs60p

ID or keywords:

Entry

Database: PDB / ID: 8aff

Title

Wild type oxalyl-CoA synthetase Pcs60p

Components

Oxalate--CoA ligase

Keywords

LIGASE / Peroxisome / Oxalyl-CoA ligase / Oligomer / Yeast

Function / homology

Function and homology information

oxalate-CoA ligase / oxalate-CoA ligase activity / oxalate catabolic process / medium-chain fatty acid-CoA ligase activity / peroxisomal membrane / peroxisomal matrix / fatty acid metabolic process / mRNA binding / ATP binding / cytoplasm
Similarity search - Function

Biological species

Saccharomyces cerevisiae (brewer's yeast)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.87 Å

Authors

Burgi, J. / Chojnowski, G. / Giannopoulou, E.A. / Wilmanns, M.

Funding support

Germany, 3items

Organization	Grant number	Country
German Research Foundation (DFG)	1058/9-1	Germany
German Research Foundation (DFG)	1058/9-2	Germany
EIPOD fellowship under Marie Sklodowska-Curie Actions COFUND	664726	Germany

Citation

Journal: Biol Chem / Year: 2023
Title: Asymmetric horseshoe-like assembly of peroxisomal yeast oxalyl-CoA synthetase.
Authors: Jérôme Bürgi / Pascal Lill / Evdokia-Anastasia Giannopoulou / Cy M Jeffries / Grzegorz Chojnowski / Stefan Raunser / Christos Gatsogiannis / Matthias Wilmanns /

Abstract: Oxalyl-CoA synthetase from is one of the most abundant peroxisomal proteins in yeast and hence has become a model to study peroxisomal translocation. It contains a C-terminal Peroxisome Targeting ...

History

Deposition	Jul 17, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 8, 2023	Provider: repository / Type: Initial release
Revision 1.1	Feb 22, 2023	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.2	May 1, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...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_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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Validation report

Summary document	8aff_validation.pdf.gz	543.5 KB	Display	wwPDB validaton report
Full document	8aff_full_validation.pdf.gz	600.3 KB	Display
Data in XML	8aff_validation.xml.gz	173.6 KB	Display
Data in CIF	8aff_validation.cif.gz	236.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/af/8aff ftp://data.pdbj.org/pub/pdb/validation_reports/af/8aff	HTTPS FTP

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Related structure data

Related structure data	15646C 8afgC 8atdC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	SASBDB: SASDPV3associated SAS data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#78 - Jun 2006 Luciferase similarity (6)

Deposited unit

A: Oxalate--CoA ligase

B: Oxalate--CoA ligase

C: Oxalate--CoA ligase

D: Oxalate--CoA ligase

E: Oxalate--CoA ligase

F: Oxalate--CoA ligase

G: Oxalate--CoA ligase

H: Oxalate--CoA ligase

I: Oxalate--CoA ligase

J: Oxalate--CoA ligase

K: Oxalate--CoA ligase

L: Oxalate--CoA ligase

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

1

A: Oxalate--CoA ligase

defined by author
Evidence: SAXS, Concentration dependent oligomerization. We used OLIGOMER to estimate the volume fraction of each oligomeric state depending on the protein concentration analyzed., electron ...Evidence: SAXS, Concentration dependent oligomerization. We used OLIGOMER to estimate the volume fraction of each oligomeric state depending on the protein concentration analyzed., electron microscopy, The Cryogenic electron microscopy structure of Pcs60 showed the formation of hexameric homooligomers, light scattering, Multi angle light scattering at different protein concentration showed formation of mixed population of homooligomeric complexes.
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Oxalate--CoA ligase

defined by author
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Oxalate--CoA ligase

defined by author
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Oxalate--CoA ligase

defined by author
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Oxalate--CoA ligase

defined by author
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Oxalate--CoA ligase

defined by author
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Oxalate--CoA ligase

defined by author
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Oxalate--CoA ligase

defined by author
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

9

I: Oxalate--CoA ligase

defined by author
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

10

J: Oxalate--CoA ligase

defined by author
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

11

K: Oxalate--CoA ligase

defined by author
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

12

L: Oxalate--CoA ligase

defined by author
60.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	109.029, 93.724, 356.488
Angle α, β, γ (deg.)	90.000, 93.811, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Beg auth comp-ID: ALA / Beg label comp-ID: ALA

Dom-ID	Component-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	GLU	GLU	A	A	9 - 435	9 - 435
2	2	1	GLU	GLU	B	B	9 - 435	9 - 435
3	3	2	ILE	ILE	A	A	9 - 437	9 - 437
4	4	2	ILE	ILE	C	C	9 - 437	9 - 437
5	5	3	LYS	LYS	A	A	9 - 518	9 - 518
6	6	3	LYS	LYS	D	D	9 - 518	9 - 518
7	7	4	ILE	ILE	A	A	9 - 433	9 - 433
8	8	4	ILE	ILE	E	E	9 - 433	9 - 433
9	9	5	LEU	LEU	A	A	9 - 436	9 - 436
10	10	5	LEU	LEU	F	F	9 - 436	9 - 436
11	11	6	THR	THR	A	A	9 - 430	9 - 430
12	12	6	THR	THR	G	G	9 - 430	9 - 430
13	13	7	LYS	LYS	A	A	9 - 434	9 - 434
14	14	7	LYS	LYS	H	H	9 - 434	9 - 434
15	15	8	THR	THR	A	A	9 - 532	9 - 532
16	16	8	THR	THR	I	I	9 - 532	9 - 532
17	17	9	LYS	LYS	A	A	9 - 434	9 - 434
18	18	9	LYS	LYS	J	J	9 - 434	9 - 434
19	19	10	ARG	ARG	A	A	9 - 432	9 - 432
20	20	10	ARG	ARG	K	K	9 - 432	9 - 432
21	21	11	ILE	ILE	A	A	9 - 433	9 - 433
22	22	11	ILE	ILE	L	L	9 - 433	9 - 433
23	23	12	GLU	GLU	B	B	9 - 435	9 - 435
24	24	12	GLU	GLU	C	C	9 - 435	9 - 435
25	25	13	GLU	GLU	B	B	9 - 435	9 - 435
26	26	13	GLU	GLU	D	D	9 - 435	9 - 435
27	27	14	ILE	ILE	B	B	9 - 433	9 - 433
28	28	14	ILE	ILE	E	E	9 - 433	9 - 433
29	29	15	GLU	GLU	B	B	9 - 435	9 - 435
30	30	15	GLU	GLU	F	F	9 - 435	9 - 435
31	31	16	THR	THR	B	B	9 - 430	9 - 430
32	32	16	THR	THR	G	G	9 - 430	9 - 430
33	33	17	LYS	LYS	B	B	9 - 434	9 - 434
34	34	17	LYS	LYS	H	H	9 - 434	9 - 434
35	35	18	GLU	GLU	B	B	9 - 435	9 - 435
36	36	18	GLU	GLU	I	I	9 - 435	9 - 435
37	37	19	LYS	LYS	B	B	9 - 434	9 - 434
38	38	19	LYS	LYS	J	J	9 - 434	9 - 434
39	39	20	ARG	ARG	B	B	9 - 432	9 - 432
40	40	20	ARG	ARG	K	K	9 - 432	9 - 432
41	41	21	ILE	ILE	B	B	9 - 433	9 - 433
42	42	21	ILE	ILE	L	L	9 - 433	9 - 433
43	43	22	ILE	ILE	C	C	9 - 437	9 - 437
44	44	22	ILE	ILE	D	D	9 - 437	9 - 437
45	45	23	ILE	ILE	C	C	9 - 433	9 - 433
46	46	23	ILE	ILE	E	E	9 - 433	9 - 433
47	47	24	LEU	LEU	C	C	9 - 436	9 - 436
48	48	24	LEU	LEU	F	F	9 - 436	9 - 436
49	49	25	THR	THR	C	C	9 - 430	9 - 430
50	50	25	THR	THR	G	G	9 - 430	9 - 430
51	51	26	LYS	LYS	C	C	9 - 434	9 - 434
52	52	26	LYS	LYS	H	H	9 - 434	9 - 434
53	53	27	ILE	ILE	C	C	9 - 437	9 - 437
54	54	27	ILE	ILE	I	I	9 - 437	9 - 437
55	55	28	LYS	LYS	C	C	9 - 434	9 - 434
56	56	28	LYS	LYS	J	J	9 - 434	9 - 434
57	57	29	ARG	ARG	C	C	9 - 432	9 - 432
58	58	29	ARG	ARG	K	K	9 - 432	9 - 432
59	59	30	ILE	ILE	C	C	9 - 433	9 - 433
60	60	30	ILE	ILE	L	L	9 - 433	9 - 433
61	61	31	ILE	ILE	D	D	9 - 433	9 - 433
62	62	31	ILE	ILE	E	E	9 - 433	9 - 433
63	63	32	LEU	LEU	D	D	9 - 436	9 - 436
64	64	32	LEU	LEU	F	F	9 - 436	9 - 436
65	65	33	THR	THR	D	D	9 - 430	9 - 430
66	66	33	THR	THR	G	G	9 - 430	9 - 430
67	67	34	LYS	LYS	D	D	9 - 434	9 - 434
68	68	34	LYS	LYS	H	H	9 - 434	9 - 434
69	69	35	LYS	LYS	D	D	9 - 518	9 - 518
70	70	35	LYS	LYS	I	I	9 - 518	9 - 518
71	71	36	LYS	LYS	D	D	9 - 434	9 - 434
72	72	36	LYS	LYS	J	J	9 - 434	9 - 434
73	73	37	ARG	ARG	D	D	9 - 432	9 - 432
74	74	37	ARG	ARG	K	K	9 - 432	9 - 432
75	75	38	ILE	ILE	D	D	9 - 433	9 - 433
76	76	38	ILE	ILE	L	L	9 - 433	9 - 433
77	77	39	ILE	ILE	E	E	9 - 433	9 - 433
78	78	39	ILE	ILE	F	F	9 - 433	9 - 433
79	79	40	THR	THR	E	E	9 - 430	9 - 430
80	80	40	THR	THR	G	G	9 - 430	9 - 430
81	81	41	ILE	ILE	E	E	9 - 433	9 - 433
82	82	41	ILE	ILE	H	H	9 - 433	9 - 433
83	83	42	ILE	ILE	E	E	9 - 433	9 - 433
84	84	42	ILE	ILE	I	I	9 - 433	9 - 433
85	85	43	ILE	ILE	E	E	9 - 433	9 - 433
86	86	43	ILE	ILE	J	J	9 - 433	9 - 433
87	87	44	ARG	ARG	E	E	9 - 432	9 - 432
88	88	44	ARG	ARG	K	K	9 - 432	9 - 432
89	89	45	LYS	LYS	E	E	9 - 434	9 - 434
90	90	45	LYS	LYS	L	L	9 - 434	9 - 434
91	91	46	THR	THR	F	F	9 - 430	9 - 430
92	92	46	THR	THR	G	G	9 - 430	9 - 430
93	93	47	LYS	LYS	F	F	9 - 434	9 - 434
94	94	47	LYS	LYS	H	H	9 - 434	9 - 434
95	95	48	LEU	LEU	F	F	9 - 436	9 - 436
96	96	48	LEU	LEU	I	I	9 - 436	9 - 436
97	97	49	LYS	LYS	F	F	9 - 434	9 - 434
98	98	49	LYS	LYS	J	J	9 - 434	9 - 434
99	99	50	ARG	ARG	F	F	9 - 432	9 - 432
100	100	50	ARG	ARG	K	K	9 - 432	9 - 432
101	101	51	ILE	ILE	F	F	9 - 433	9 - 433
102	102	51	ILE	ILE	L	L	9 - 433	9 - 433
103	103	52	THR	THR	G	G	9 - 430	9 - 430
104	104	52	THR	THR	H	H	9 - 430	9 - 430
105	105	53	THR	THR	G	G	9 - 430	9 - 430
106	106	53	THR	THR	I	I	9 - 430	9 - 430
107	107	54	THR	THR	G	G	9 - 430	9 - 430
108	108	54	THR	THR	J	J	9 - 430	9 - 430
109	109	55	THR	THR	G	G	9 - 430	9 - 430
110	110	55	THR	THR	K	K	9 - 430	9 - 430
111	111	56	THR	THR	G	G	9 - 430	9 - 430
112	112	56	THR	THR	L	L	9 - 430	9 - 430
113	113	57	LYS	LYS	H	H	9 - 434	9 - 434
114	114	57	LYS	LYS	I	I	9 - 434	9 - 434
115	115	58	GLU	GLU	H	H	9 - 435	9 - 435
116	116	58	GLU	GLU	J	J	9 - 435	9 - 435
117	117	59	ARG	ARG	H	H	9 - 432	9 - 432
118	118	59	ARG	ARG	K	K	9 - 432	9 - 432
119	119	60	ILE	ILE	H	H	9 - 433	9 - 433
120	120	60	ILE	ILE	L	L	9 - 433	9 - 433
121	121	61	LYS	LYS	I	I	9 - 434	9 - 434
122	122	61	LYS	LYS	J	J	9 - 434	9 - 434
123	123	62	ARG	ARG	I	I	9 - 432	9 - 432
124	124	62	ARG	ARG	K	K	9 - 432	9 - 432
125	125	63	ILE	ILE	I	I	9 - 433	9 - 433
126	126	63	ILE	ILE	L	L	9 - 433	9 - 433
127	127	64	ARG	ARG	J	J	9 - 432	9 - 432
128	128	64	ARG	ARG	K	K	9 - 432	9 - 432
129	129	65	ILE	ILE	J	J	9 - 433	9 - 433
130	130	65	ILE	ILE	L	L	9 - 433	9 - 433
131	131	66	ARG	ARG	K	K	9 - 432	9 - 432
132	132	66	ARG	ARG	L	L	9 - 432	9 - 432

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	Oxalate--CoA ligase / Acyl-activating enzyme 3 / Oxalyl-CoA synthetase / Peroxisomal-coenzyme A synthetase Mass: 60562.410 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast) Strain: ATCC 204508 / S288c / Gene: PCS60, AAE3, FAT2, YBR222C, YBR1512 / Production host: Escherichia coli (E. coli) / References: UniProt: P38137, oxalate-CoA ligase
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 317 / Source method: isolated from a natural source / Formula: H₂O

#1: Protein

Oxalate--CoA ligase / Acyl-activating enzyme 3 / Oxalyl-CoA synthetase / Peroxisomal-coenzyme A synthetase

Mass: 60562.410 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Saccharomyces cerevisiae (brewer's yeast)
Strain: ATCC 204508 / S288c / Gene: PCS60, AAE3, FAT2, YBR222C, YBR1512 / Production host:

Escherichia coli (E. coli) / References: UniProt: P38137, oxalate-CoA ligase

#2: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 317 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.48 Å³/Da / Density % sol: 50.4 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: 0.2 M LiCl, 0.1M Hepes pH 8.0, 10-16% w/v PEG 3350

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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: 0.966 Å
Detector	Type: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: May 5, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.966 Å / Relative weight: 1
Reflection	Resolution: 2.87→29.985 Å / Num. obs: 163072 / % possible obs: 99.2 % / Redundancy: 1.9 % / CC_1/2: 0.99 / Net I/σ(I): 8.6
Reflection shell	Resolution: 2.87→2.97 Å / Mean I/σ(I) obs: 1.3 / Num. unique obs: 8029 / CC_1/2: 0.5 / % possible all: 99.6

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: AlphaFold

Resolution: 2.87→29.985 Å / Cor.coef. F_o:F_c: 0.929 / Cor.coef. F_o:F_c free: 0.912 / SU B: 47.526 / SU ML: 0.387 / Cross valid method: FREE R-VALUE / ESU R Free: 0.384 / Details: Hydrogens have not been used

	R_factor	Num. reflection	% reflection
R_free	0.2497	8186	5.021 %
R_work	0.2274	154841	-
all	0.229	-	-
obs	-	163027	99.003 %

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: 80.108 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.818 Å²	0 Å²	-1.017 Å²
2-	-	-1.195 Å²	0 Å²
3-	-	-	-0.483 Å²

Refinement step

Cycle: LAST / Resolution: 2.87→29.985 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	42466	0	0	317	42783

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.012	43562
X-RAY DIFFRACTION	r_angle_refined_deg	1.75	1.641	59231
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.651	5	5382
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.454	22.552	2147
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.637	15	7143
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.115	15	222
X-RAY DIFFRACTION	r_chiral_restr	0.159	0.2	5751
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	33213
X-RAY DIFFRACTION	r_nbd_refined	0.172	0.2	18163
X-RAY DIFFRACTION	r_nbtor_refined	0.29	0.2	29556
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.107	0.2	1171
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.35	0.2	85
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.268	0.2	4
X-RAY DIFFRACTION	r_mcbond_it	1.46	1.794	21567
X-RAY DIFFRACTION	r_mcangle_it	2.522	2.686	26936
X-RAY DIFFRACTION	r_scbond_it	1.303	1.831	21995
X-RAY DIFFRACTION	r_scangle_it	2.216	2.723	32295
X-RAY DIFFRACTION	r_lrange_it	5.439	23.486	62083
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.046	0.05	14347
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.045	0.05	14385
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.044	0.05	16711
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.038	0.05	14307
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.039	0.05	14382
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.034	0.05	14222
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.045	0.05	14281
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.049	0.05	16838
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.04	0.05	14316
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.04	0.05	14246
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.04	0.05	14319
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.046	0.05	14406
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.042	0.05	14385
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.032	0.05	14403
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.039	0.05	14395
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.044	0.05	14219
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.04	0.05	14372
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.046	0.05	14375
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.039	0.05	14382
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.043	0.05	14317
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.044	0.05	14342
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.046	0.05	14433
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.039	0.05	14346
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.044	0.05	14411
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.04	0.05	14229
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.046	0.05	14327
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.049	0.05	14379
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.041	0.05	14366
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.043	0.05	14280
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.04	0.05	14343
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.032	0.05	14354
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.037	0.05	14393
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.029	0.05	14231
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.037	0.05	14356
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.046	0.05	16509
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.038	0.05	14346
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.038	0.05	14274
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.038	0.05	14336
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.03	0.05	14341
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.034	0.05	14222
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.034	0.05	14373
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.034	0.05	14345
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.031	0.05	14373
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.033	0.05	14318
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.035	0.05	14379
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.03	0.05	14228
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.032	0.05	14353
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.041	0.05	14364
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.029	0.05	14369
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.036	0.05	14290
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.031	0.05	14368
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.037	0.05	14206
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.033	0.05	14216
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.035	0.05	14225
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.037	0.05	14235
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.033	0.05	14249
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.038	0.05	14330
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.037	0.05	14385
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.038	0.05	14296
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.034	0.05	14361
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.036	0.05	14344
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.038	0.05	14291
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.04	0.05	14315
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.037	0.05	14289
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.035	0.05	14344
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.037	0.05	14309

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	0.04597	0.0501
1	2	B	X-RAY DIFFRACTION	Local ncs	0.04597	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.04515	0.0501
2	4	C	X-RAY DIFFRACTION	Local ncs	0.04515	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.04393	0.05009
3	6	D	X-RAY DIFFRACTION	Local ncs	0.04393	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.03779	0.0501
4	8	E	X-RAY DIFFRACTION	Local ncs	0.03779	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.03894	0.0501
5	10	F	X-RAY DIFFRACTION	Local ncs	0.03894	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.0342	0.0501
6	12	G	X-RAY DIFFRACTION	Local ncs	0.0342	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.0448	0.0501
7	14	H	X-RAY DIFFRACTION	Local ncs	0.0448	0.0501
8	15	A	X-RAY DIFFRACTION	Local ncs	0.04949	0.05009
8	16	I	X-RAY DIFFRACTION	Local ncs	0.04949	0.05009
9	17	A	X-RAY DIFFRACTION	Local ncs	0.03989	0.0501
9	18	J	X-RAY DIFFRACTION	Local ncs	0.03989	0.0501
10	19	A	X-RAY DIFFRACTION	Local ncs	0.03993	0.0501
10	20	K	X-RAY DIFFRACTION	Local ncs	0.03993	0.0501
11	21	A	X-RAY DIFFRACTION	Local ncs	0.03953	0.0501
11	22	L	X-RAY DIFFRACTION	Local ncs	0.03953	0.0501
12	23	B	X-RAY DIFFRACTION	Local ncs	0.04558	0.0501
12	24	C	X-RAY DIFFRACTION	Local ncs	0.04558	0.0501
13	25	B	X-RAY DIFFRACTION	Local ncs	0.04188	0.0501
13	26	D	X-RAY DIFFRACTION	Local ncs	0.04188	0.0501
14	27	B	X-RAY DIFFRACTION	Local ncs	0.03165	0.0501
14	28	E	X-RAY DIFFRACTION	Local ncs	0.03165	0.0501
15	29	B	X-RAY DIFFRACTION	Local ncs	0.03889	0.0501
15	30	F	X-RAY DIFFRACTION	Local ncs	0.03889	0.0501
16	31	B	X-RAY DIFFRACTION	Local ncs	0.04361	0.0501
16	32	G	X-RAY DIFFRACTION	Local ncs	0.04361	0.0501
17	33	B	X-RAY DIFFRACTION	Local ncs	0.04035	0.0501
17	34	H	X-RAY DIFFRACTION	Local ncs	0.04035	0.0501
18	35	B	X-RAY DIFFRACTION	Local ncs	0.04623	0.0501
18	36	I	X-RAY DIFFRACTION	Local ncs	0.04623	0.0501
19	37	B	X-RAY DIFFRACTION	Local ncs	0.03878	0.0501
19	38	J	X-RAY DIFFRACTION	Local ncs	0.03878	0.0501
20	39	B	X-RAY DIFFRACTION	Local ncs	0.04347	0.0501
20	40	K	X-RAY DIFFRACTION	Local ncs	0.04347	0.0501
21	41	B	X-RAY DIFFRACTION	Local ncs	0.04357	0.0501
21	42	L	X-RAY DIFFRACTION	Local ncs	0.04357	0.0501
22	43	C	X-RAY DIFFRACTION	Local ncs	0.04557	0.0501
22	44	D	X-RAY DIFFRACTION	Local ncs	0.04557	0.0501
23	45	C	X-RAY DIFFRACTION	Local ncs	0.03886	0.0501
23	46	E	X-RAY DIFFRACTION	Local ncs	0.03886	0.0501
24	47	C	X-RAY DIFFRACTION	Local ncs	0.04354	0.0501
24	48	F	X-RAY DIFFRACTION	Local ncs	0.04354	0.0501
25	49	C	X-RAY DIFFRACTION	Local ncs	0.03954	0.0501
25	50	G	X-RAY DIFFRACTION	Local ncs	0.03954	0.0501
26	51	C	X-RAY DIFFRACTION	Local ncs	0.04571	0.0501
26	52	H	X-RAY DIFFRACTION	Local ncs	0.04571	0.0501
27	53	C	X-RAY DIFFRACTION	Local ncs	0.04913	0.0501
27	54	I	X-RAY DIFFRACTION	Local ncs	0.04913	0.0501
28	55	C	X-RAY DIFFRACTION	Local ncs	0.04107	0.0501
28	56	J	X-RAY DIFFRACTION	Local ncs	0.04107	0.0501
29	57	C	X-RAY DIFFRACTION	Local ncs	0.04251	0.0501
29	58	K	X-RAY DIFFRACTION	Local ncs	0.04251	0.0501
30	59	C	X-RAY DIFFRACTION	Local ncs	0.04044	0.0501
30	60	L	X-RAY DIFFRACTION	Local ncs	0.04044	0.0501
31	61	D	X-RAY DIFFRACTION	Local ncs	0.03192	0.0501
31	62	E	X-RAY DIFFRACTION	Local ncs	0.03192	0.0501
32	63	D	X-RAY DIFFRACTION	Local ncs	0.03668	0.0501
32	64	F	X-RAY DIFFRACTION	Local ncs	0.03668	0.0501
33	65	D	X-RAY DIFFRACTION	Local ncs	0.02896	0.0501
33	66	G	X-RAY DIFFRACTION	Local ncs	0.02896	0.0501
34	67	D	X-RAY DIFFRACTION	Local ncs	0.03726	0.0501
34	68	H	X-RAY DIFFRACTION	Local ncs	0.03726	0.0501
35	69	D	X-RAY DIFFRACTION	Local ncs	0.04552	0.0501
35	70	I	X-RAY DIFFRACTION	Local ncs	0.04552	0.0501
36	71	D	X-RAY DIFFRACTION	Local ncs	0.03767	0.0501
36	72	J	X-RAY DIFFRACTION	Local ncs	0.03767	0.0501
37	73	D	X-RAY DIFFRACTION	Local ncs	0.03753	0.0501
37	74	K	X-RAY DIFFRACTION	Local ncs	0.03753	0.0501
38	75	D	X-RAY DIFFRACTION	Local ncs	0.03763	0.0501
38	76	L	X-RAY DIFFRACTION	Local ncs	0.03763	0.0501
39	77	E	X-RAY DIFFRACTION	Local ncs	0.03005	0.0501
39	78	F	X-RAY DIFFRACTION	Local ncs	0.03005	0.0501
40	79	E	X-RAY DIFFRACTION	Local ncs	0.03368	0.0501
40	80	G	X-RAY DIFFRACTION	Local ncs	0.03368	0.0501
41	81	E	X-RAY DIFFRACTION	Local ncs	0.03413	0.0501
41	82	H	X-RAY DIFFRACTION	Local ncs	0.03413	0.0501
42	83	E	X-RAY DIFFRACTION	Local ncs	0.03383	0.0501
42	84	I	X-RAY DIFFRACTION	Local ncs	0.03383	0.0501
43	85	E	X-RAY DIFFRACTION	Local ncs	0.03076	0.0501
43	86	J	X-RAY DIFFRACTION	Local ncs	0.03076	0.0501
44	87	E	X-RAY DIFFRACTION	Local ncs	0.03259	0.0501
44	88	K	X-RAY DIFFRACTION	Local ncs	0.03259	0.0501
45	89	E	X-RAY DIFFRACTION	Local ncs	0.03542	0.0501
45	90	L	X-RAY DIFFRACTION	Local ncs	0.03542	0.0501
46	91	F	X-RAY DIFFRACTION	Local ncs	0.03043	0.0501
46	92	G	X-RAY DIFFRACTION	Local ncs	0.03043	0.0501
47	93	F	X-RAY DIFFRACTION	Local ncs	0.03212	0.0501
47	94	H	X-RAY DIFFRACTION	Local ncs	0.03212	0.0501
48	95	F	X-RAY DIFFRACTION	Local ncs	0.04074	0.0501
48	96	I	X-RAY DIFFRACTION	Local ncs	0.04074	0.0501
49	97	F	X-RAY DIFFRACTION	Local ncs	0.02926	0.0501
49	98	J	X-RAY DIFFRACTION	Local ncs	0.02926	0.0501
50	99	F	X-RAY DIFFRACTION	Local ncs	0.03606	0.0501
50	100	K	X-RAY DIFFRACTION	Local ncs	0.03606	0.0501
51	101	F	X-RAY DIFFRACTION	Local ncs	0.03148	0.0501
51	102	L	X-RAY DIFFRACTION	Local ncs	0.03148	0.0501
52	103	G	X-RAY DIFFRACTION	Local ncs	0.03726	0.0501
52	104	H	X-RAY DIFFRACTION	Local ncs	0.03726	0.0501
53	105	G	X-RAY DIFFRACTION	Local ncs	0.03306	0.0501
53	106	I	X-RAY DIFFRACTION	Local ncs	0.03306	0.0501
54	107	G	X-RAY DIFFRACTION	Local ncs	0.03473	0.0501
54	108	J	X-RAY DIFFRACTION	Local ncs	0.03473	0.0501
55	109	G	X-RAY DIFFRACTION	Local ncs	0.03656	0.0501
55	110	K	X-RAY DIFFRACTION	Local ncs	0.03656	0.0501
56	111	G	X-RAY DIFFRACTION	Local ncs	0.03345	0.0501
56	112	L	X-RAY DIFFRACTION	Local ncs	0.03345	0.0501
57	113	H	X-RAY DIFFRACTION	Local ncs	0.0385	0.0501
57	114	I	X-RAY DIFFRACTION	Local ncs	0.0385	0.0501
58	115	H	X-RAY DIFFRACTION	Local ncs	0.03727	0.0501
58	116	J	X-RAY DIFFRACTION	Local ncs	0.03727	0.0501
59	117	H	X-RAY DIFFRACTION	Local ncs	0.03799	0.0501
59	118	K	X-RAY DIFFRACTION	Local ncs	0.03799	0.0501
60	119	H	X-RAY DIFFRACTION	Local ncs	0.03436	0.0501
60	120	L	X-RAY DIFFRACTION	Local ncs	0.03436	0.0501
61	121	I	X-RAY DIFFRACTION	Local ncs	0.03608	0.0501
61	122	J	X-RAY DIFFRACTION	Local ncs	0.03608	0.0501
62	123	I	X-RAY DIFFRACTION	Local ncs	0.03781	0.0501
62	124	K	X-RAY DIFFRACTION	Local ncs	0.03781	0.0501
63	125	I	X-RAY DIFFRACTION	Local ncs	0.03963	0.0501
63	126	L	X-RAY DIFFRACTION	Local ncs	0.03963	0.0501
64	127	J	X-RAY DIFFRACTION	Local ncs	0.03712	0.0501
64	128	K	X-RAY DIFFRACTION	Local ncs	0.03712	0.0501
65	129	J	X-RAY DIFFRACTION	Local ncs	0.035	0.0501
65	130	L	X-RAY DIFFRACTION	Local ncs	0.035	0.0501
66	131	K	X-RAY DIFFRACTION	Local ncs	0.03671	0.0501
66	132	L	X-RAY DIFFRACTION	Local ncs	0.03671	0.0501

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 (%)
2.87-2.945	0.361	629	0.362	11414	X-RAY DIFFRACTION	99.6112
2.945-3.025	0.359	611	0.344	11122	X-RAY DIFFRACTION	99.5503
3.025-3.113	0.34	559	0.321	10826	X-RAY DIFFRACTION	98.9312
3.113-3.209	0.341	549	0.31	10589	X-RAY DIFFRACTION	99.7046
3.209-3.314	0.31	542	0.293	10144	X-RAY DIFFRACTION	99.34
3.314-3.43	0.287	522	0.272	9880	X-RAY DIFFRACTION	99.1328
3.43-3.56	0.288	490	0.265	9381	X-RAY DIFFRACTION	98.1701
3.56-3.705	0.273	522	0.248	9060	X-RAY DIFFRACTION	98.4587
3.705-3.87	0.246	460	0.227	8858	X-RAY DIFFRACTION	99.3284
3.87-4.059	0.249	472	0.222	8186	X-RAY DIFFRACTION	97.0301
4.059-4.278	0.226	436	0.194	8004	X-RAY DIFFRACTION	99.54
4.278-4.538	0.205	364	0.189	7655	X-RAY DIFFRACTION	99.1714
4.538-4.851	0.196	351	0.177	7170	X-RAY DIFFRACTION	99.5763
4.851-5.239	0.224	331	0.182	6738	X-RAY DIFFRACTION	99.7742
5.239-5.739	0.2	316	0.184	6191	X-RAY DIFFRACTION	99.5411
5.739-6.417	0.247	292	0.202	5575	X-RAY DIFFRACTION	99.407
6.417-7.409	0.209	269	0.196	4903	X-RAY DIFFRACTION	99.3469
7.409-9.073	0.193	221	0.181	4199	X-RAY DIFFRACTION	98.8814
9.073-12.827	0.171	163	0.167	3249	X-RAY DIFFRACTION	98.7554
12.827-29.985	0.265	87	0.254	1697	X-RAY DIFFRACTION	89.2446

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	0.3552	-0.3317	0.4175	0.5766	-0.0275	1.0629	0.0723	-0.012	-0.2659	-0.0577	-0.1232	0.4268	0.1783	-0.0854	0.051	0.9374	-0.0491	-0.1374	0.4432	-0.0981	0.8161	-122.8916	-21.4797	141.5323
2	0.6631	-0.1922	0.1696	0.3914	0.1628	0.7081	0.0259	-0.0174	0.0465	-0.0678	-0.1096	0.2734	-0.1052	-0.0546	0.0837	0.917	0.0795	-0.1076	0.4256	-0.0485	0.6868	-124.7077	21.6779	144.3288
3	0.6405	0.0631	-0.0556	0.9064	-0.1452	0.836	-0.0541	-0.0177	-0.0739	0.1909	0.0346	-0.095	0.0797	0.1385	0.0195	0.9097	0.0482	-0.1583	0.4885	0.0024	0.5005	-76.6064	-13.624	157.989
4	1.2591	0.3522	-0.0129	0.3245	-0.1563	1.221	0.0364	-0.176	0.1398	0.0837	0.0094	0.0958	-0.3237	0.2165	-0.0458	0.9947	-0.0899	-0.125	0.4445	-0.056	0.485	-76.9905	28.8298	154.2765
5	0.6106	0.1514	0.1916	0.1628	0.2444	0.9379	-0.0464	0.1482	-0.2171	-0.1905	0.1683	0.0665	0.0366	0.3874	-0.1218	1.1692	-0.0647	-0.0962	0.5908	-0.1682	0.4527	-74.262	-18.6483	107.5862
6	0.1874	0.0935	0.2148	0.1896	0.2785	0.9172	-0.3625	-0.0329	0.0028	-0.4778	0.1973	0.1394	-0.4881	0.2045	0.1652	1.5652	-0.2935	-0.3946	0.4248	0.0781	0.2798	-88.608	18.3722	101.2227
7	0.9508	0.0521	0.9617	0.1011	-0.0701	1.4941	-0.4233	-0.4234	0.0866	0.2743	0.0818	-0.1487	-0.6141	-0.6148	0.3416	1.4324	0.1206	-0.464	0.8012	-0.2206	0.2574	-35.1022	8.6387	77.9818
8	0.9161	0.1692	0.0014	0.2033	0.0076	0.6961	-0.0603	-0.0959	-0.0859	0.3845	-0.0055	-0.0748	0.4943	-0.226	0.0658	1.2485	-0.185	-0.1071	0.6413	0.1556	0.3052	-37.949	-30.7405	70.4753
9	1.3887	-0.1568	0.3698	0.5015	0.0701	0.6304	-0.1431	0.2056	0.2745	-0.0833	-0.005	-0.0475	-0.2735	-0.2141	0.1481	0.8451	0.0729	-0.0972	0.7233	0.0103	0.5834	-47.8679	16.7322	23.947
10	0.4327	0.0808	0.2683	0.4474	0.2149	1.1128	0.2644	0.1607	-0.1191	-0.0363	-0.0892	-0.1022	0.2601	-0.0473	-0.1752	0.865	-0.0197	-0.062	0.6422	-0.1086	0.603	-35.9242	-24.0791	19.9775
11	0.8448	0.2397	0.4061	0.2293	0.1589	0.6072	-0.1165	0.1973	0.048	0.1339	-0.2356	-0.1625	-0.2384	0.0397	0.3521	0.757	-0.25	-0.2016	0.6462	0.3178	0.7498	-0.3631	23.0125	35.0873
12	0.8974	0.2664	0.6135	0.2699	0.147	0.6498	0.22	0.2062	-0.4533	0.1996	-0.1909	-0.5019	0.1021	0.0903	-0.0291	0.5144	0.0401	-0.3154	0.5602	0.2884	1.1716	9.0042	-15.2746	42.747

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	A	9 - 533
2	X-RAY DIFFRACTION	2	ALL	B	9 - 436
3	X-RAY DIFFRACTION	3	ALL	C	9 - 438
4	X-RAY DIFFRACTION	4	ALL	D	9 - 519
5	X-RAY DIFFRACTION	5	ALL	E	9 - 434
6	X-RAY DIFFRACTION	6	ALL	F	9 - 437
7	X-RAY DIFFRACTION	7	ALL	G	9 - 431
8	X-RAY DIFFRACTION	8	ALL	H	9 - 435
9	X-RAY DIFFRACTION	9	ALL	I	9 - 532
10	X-RAY DIFFRACTION	10	ALL	J	9 - 435
11	X-RAY DIFFRACTION	11	ALL	K	9 - 433
12	X-RAY DIFFRACTION	12	ALL	L	9 - 434

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