PDB-5ds0: Crystal structure of TET aminopeptidase from marine sediment arch...

Basic information

• Entry: Database: PDB / ID: 5ds0
• Title: Crystal structure of TET aminopeptidase from marine sediment archaeon Thaumarchaeota archaeon SCGC AB-539-E09
• Components: Peptidase M42
• Keywords: HYDROLASE / single cell genomics / M42 peptidase family / Structural Genomics / PSI-Biology / Midwest Center for Structural Genomics / MCSG

Function / homology

Function:

aminopeptidase activity / metal ion binding

Domain/homology:

Peptidase M42, domain 2 / Peptidase M42, domain 2 / M42 glutamyl aminopeptidase / Peptidase M42 / Zn peptidases / Elongation Factor Tu (Ef-tu); domain 3 / Aminopeptidase / Beta Barrel / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta

Component:

: / Peptidase M42

• Biological species: Thaumarchaeota archaeon SCGC AB-539-E09 (archaea)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å
• Authors: Michalska, K. / Chhor, G. / Mootz, J. / Endres, M. / Jedrzejczak, R. / Babnigg, G. / Steen, A. / Lloyd, K. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Funding support

United States, 1items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM094585	United States

• Citation: Journal: To Be Published; Title: Crystal structure of TET aminopeptidase from marine sediment archaeon Thaumarchaeota archaeon SCGC AB-539-E09; Authors: Michalska, K. / Chhor, G. / Mootz, J. / Endres, M. / Jedrzejczak, R. / Babnigg, G. / Steen, A. / Lloyd, K. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

History

Deposition	Sep 16, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 14, 2015	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2017	Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / pdbx_struct_oper_list Item: _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2	Nov 20, 2019	Group: Derived calculations / Category: pdbx_struct_conn_angle / struct_conn
Revision 1.3	Dec 25, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Sep 27, 2023	Group: Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_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
Revision 1.5	Nov 15, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Assembly

Deposited unit

A: Peptidase M42

B: Peptidase M42

C: Peptidase M42

D: Peptidase M42

E: Peptidase M42

F: Peptidase M42

G: Peptidase M42

H: Peptidase M42

I: Peptidase M42

J: Peptidase M42

K: Peptidase M42

L: Peptidase M42

hetero molecules

Summary:

• 481 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	480,810	51
Polymers	478,014	12
Non-polymers	2,796	39
Water	0

1

Summary:

• Idetical with deposited unit
• defined by author&software

Symmetry operations:

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

Calculated values:

Buried area	65040 Å2
ΔGint	-572 kcal/mol
Surface area	135560 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	114.638, 165.372, 125.789
Angle α, β, γ (deg.)	90.00, 90.87, 90.00
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	A
2	4	E
1	5	A
2	5	F
1	6	A
2	6	G
1	7	A
2	7	H
1	8	A
2	8	I
1	9	A
2	9	J
1	10	A
2	10	K
1	11	A
2	11	L
1	12	B
2	12	C
1	13	B
2	13	D
1	14	B
2	14	E
1	15	B
2	15	F
1	16	B
2	16	G
1	17	B
2	17	H
1	18	B
2	18	I
1	19	B
2	19	J
1	20	B
2	20	K
1	21	B
2	21	L
1	22	C
2	22	D
1	23	C
2	23	E
1	24	C
2	24	F
1	25	C
2	25	G
1	26	C
2	26	H
1	27	C
2	27	I
1	28	C
2	28	J
1	29	C
2	29	K
1	30	C
2	30	L
1	31	D
2	31	E
1	32	D
2	32	F
1	33	D
2	33	G
1	34	D
2	34	H
1	35	D
2	35	I
1	36	D
2	36	J
1	37	D
2	37	K
1	38	D
2	38	L
1	39	E
2	39	F
1	40	E
2	40	G
1	41	E
2	41	H
1	42	E
2	42	I
1	43	E
2	43	J
1	44	E
2	44	K
1	45	E
2	45	L
1	46	F
2	46	G
1	47	F
2	47	H
1	48	F
2	48	I
1	49	F
2	49	J
1	50	F
2	50	K
1	51	F
2	51	L
1	52	G
2	52	H
1	53	G
2	53	I
1	54	G
2	54	J
1	55	G
2	55	K
1	56	G
2	56	L
1	57	H
2	57	I
1	58	H
2	58	J
1	59	H
2	59	K
1	60	H
2	60	L
1	61	I
2	61	J
1	62	I
2	62	K
1	63	I
2	63	L
1	64	J
2	64	K
1	65	J
2	65	L
1	66	K
2	66	L

NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-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	ALA	ALA	PHE	PHE	A	A	3 - 358	3 - 358
2	1	ALA	ALA	PHE	PHE	B	B	3 - 358	3 - 358
1	2	SER	SER	THR	THR	A	A	1 - 359	1 - 359
2	2	SER	SER	THR	THR	C	C	1 - 359	1 - 359
1	3	SER	SER	THR	THR	A	A	1 - 359	1 - 359
2	3	SER	SER	THR	THR	D	D	1 - 359	1 - 359
1	4	SER	SER	THR	THR	A	A	1 - 359	1 - 359
2	4	SER	SER	THR	THR	E	E	1 - 359	1 - 359
1	5	SER	SER	THR	THR	A	A	1 - 359	1 - 359
2	5	SER	SER	THR	THR	F	F	1 - 359	1 - 359
1	6	SER	SER	THR	THR	A	A	1 - 359	1 - 359
2	6	SER	SER	THR	THR	G	G	1 - 359	1 - 359
1	7	SER	SER	THR	THR	A	A	1 - 359	1 - 359
2	7	SER	SER	THR	THR	H	H	1 - 359	1 - 359
1	8	ASP	ASP	PHE	PHE	A	A	4 - 358	4 - 358
2	8	ASP	ASP	PHE	PHE	I	I	4 - 358	4 - 358
1	9	SER	SER	THR	THR	A	A	1 - 359	1 - 359
2	9	SER	SER	THR	THR	J	J	1 - 359	1 - 359
1	10	SER	SER	THR	THR	A	A	1 - 359	1 - 359
2	10	SER	SER	THR	THR	K	K	1 - 359	1 - 359
1	11	ALA	ALA	PHE	PHE	A	A	3 - 358	3 - 358
2	11	ALA	ALA	PHE	PHE	L	L	3 - 358	3 - 358
1	12	ALA	ALA	PHE	PHE	B	B	3 - 358	3 - 358
2	12	ALA	ALA	PHE	PHE	C	C	3 - 358	3 - 358
1	13	ALA	ALA	PHE	PHE	B	B	3 - 358	3 - 358
2	13	ALA	ALA	PHE	PHE	D	D	3 - 358	3 - 358
1	14	ALA	ALA	PHE	PHE	B	B	3 - 358	3 - 358
2	14	ALA	ALA	PHE	PHE	E	E	3 - 358	3 - 358
1	15	ALA	ALA	THR	THR	B	B	3 - 359	3 - 359
2	15	ALA	ALA	THR	THR	F	F	3 - 359	3 - 359
1	16	ALA	ALA	THR	THR	B	B	3 - 359	3 - 359
2	16	ALA	ALA	THR	THR	G	G	3 - 359	3 - 359
1	17	ALA	ALA	THR	THR	B	B	3 - 359	3 - 359
2	17	ALA	ALA	THR	THR	H	H	3 - 359	3 - 359
1	18	ASP	ASP	THR	THR	B	B	4 - 359	4 - 359
2	18	ASP	ASP	THR	THR	I	I	4 - 359	4 - 359
1	19	ALA	ALA	THR	THR	B	B	3 - 359	3 - 359
2	19	ALA	ALA	THR	THR	J	J	3 - 359	3 - 359
1	20	ALA	ALA	THR	THR	B	B	3 - 359	3 - 359
2	20	ALA	ALA	THR	THR	K	K	3 - 359	3 - 359
1	21	ALA	ALA	THR	THR	B	B	3 - 359	3 - 359
2	21	ALA	ALA	THR	THR	L	L	3 - 359	3 - 359
1	22	SER	SER	THR	THR	C	C	1 - 359	1 - 359
2	22	SER	SER	THR	THR	D	D	1 - 359	1 - 359
1	23	SER	SER	THR	THR	C	C	1 - 359	1 - 359
2	23	SER	SER	THR	THR	E	E	1 - 359	1 - 359
1	24	SER	SER	THR	THR	C	C	1 - 359	1 - 359
2	24	SER	SER	THR	THR	F	F	1 - 359	1 - 359
1	25	SER	SER	THR	THR	C	C	1 - 359	1 - 359
2	25	SER	SER	THR	THR	G	G	1 - 359	1 - 359
1	26	SER	SER	THR	THR	C	C	1 - 359	1 - 359
2	26	SER	SER	THR	THR	H	H	1 - 359	1 - 359
1	27	ASP	ASP	PHE	PHE	C	C	4 - 358	4 - 358
2	27	ASP	ASP	PHE	PHE	I	I	4 - 358	4 - 358
1	28	SER	SER	THR	THR	C	C	1 - 359	1 - 359
2	28	SER	SER	THR	THR	J	J	1 - 359	1 - 359
1	29	SER	SER	THR	THR	C	C	1 - 359	1 - 359
2	29	SER	SER	THR	THR	K	K	1 - 359	1 - 359
1	30	ALA	ALA	THR	THR	C	C	3 - 359	3 - 359
2	30	ALA	ALA	THR	THR	L	L	3 - 359	3 - 359
1	31	SER	SER	THR	THR	D	D	1 - 359	1 - 359
2	31	SER	SER	THR	THR	E	E	1 - 359	1 - 359
1	32	SER	SER	THR	THR	D	D	1 - 359	1 - 359
2	32	SER	SER	THR	THR	F	F	1 - 359	1 - 359
1	33	SER	SER	THR	THR	D	D	1 - 359	1 - 359
2	33	SER	SER	THR	THR	G	G	1 - 359	1 - 359
1	34	SER	SER	THR	THR	D	D	1 - 359	1 - 359
2	34	SER	SER	THR	THR	H	H	1 - 359	1 - 359
1	35	ASP	ASP	PHE	PHE	D	D	4 - 358	4 - 358
2	35	ASP	ASP	PHE	PHE	I	I	4 - 358	4 - 358
1	36	SER	SER	THR	THR	D	D	1 - 359	1 - 359
2	36	SER	SER	THR	THR	J	J	1 - 359	1 - 359
1	37	SER	SER	THR	THR	D	D	1 - 359	1 - 359
2	37	SER	SER	THR	THR	K	K	1 - 359	1 - 359
1	38	ALA	ALA	PHE	PHE	D	D	3 - 358	3 - 358
2	38	ALA	ALA	PHE	PHE	L	L	3 - 358	3 - 358
1	39	SER	SER	THR	THR	E	E	1 - 359	1 - 359
2	39	SER	SER	THR	THR	F	F	1 - 359	1 - 359
1	40	SER	SER	THR	THR	E	E	1 - 359	1 - 359
2	40	SER	SER	THR	THR	G	G	1 - 359	1 - 359
1	41	SER	SER	THR	THR	E	E	1 - 359	1 - 359
2	41	SER	SER	THR	THR	H	H	1 - 359	1 - 359
1	42	ASP	ASP	PHE	PHE	E	E	4 - 358	4 - 358
2	42	ASP	ASP	PHE	PHE	I	I	4 - 358	4 - 358
1	43	SER	SER	THR	THR	E	E	1 - 359	1 - 359
2	43	SER	SER	THR	THR	J	J	1 - 359	1 - 359
1	44	SER	SER	THR	THR	E	E	1 - 359	1 - 359
2	44	SER	SER	THR	THR	K	K	1 - 359	1 - 359
1	45	ALA	ALA	PHE	PHE	E	E	3 - 358	3 - 358
2	45	ALA	ALA	PHE	PHE	L	L	3 - 358	3 - 358
1	46	SER	SER	THR	THR	F	F	1 - 359	1 - 359
2	46	SER	SER	THR	THR	G	G	1 - 359	1 - 359
1	47	SER	SER	THR	THR	F	F	1 - 359	1 - 359
2	47	SER	SER	THR	THR	H	H	1 - 359	1 - 359
1	48	ASP	ASP	PHE	PHE	F	F	4 - 358	4 - 358
2	48	ASP	ASP	PHE	PHE	I	I	4 - 358	4 - 358
1	49	SER	SER	THR	THR	F	F	1 - 359	1 - 359
2	49	SER	SER	THR	THR	J	J	1 - 359	1 - 359
1	50	SER	SER	THR	THR	F	F	1 - 359	1 - 359
2	50	SER	SER	THR	THR	K	K	1 - 359	1 - 359
1	51	ALA	ALA	PHE	PHE	F	F	3 - 358	3 - 358
2	51	ALA	ALA	PHE	PHE	L	L	3 - 358	3 - 358
1	52	SER	SER	THR	THR	G	G	1 - 359	1 - 359
2	52	SER	SER	THR	THR	H	H	1 - 359	1 - 359
1	53	ASP	ASP	PHE	PHE	G	G	4 - 358	4 - 358
2	53	ASP	ASP	PHE	PHE	I	I	4 - 358	4 - 358
1	54	SER	SER	THR	THR	G	G	1 - 359	1 - 359
2	54	SER	SER	THR	THR	J	J	1 - 359	1 - 359
1	55	SER	SER	THR	THR	G	G	1 - 359	1 - 359
2	55	SER	SER	THR	THR	K	K	1 - 359	1 - 359
1	56	ALA	ALA	PHE	PHE	G	G	3 - 358	3 - 358
2	56	ALA	ALA	PHE	PHE	L	L	3 - 358	3 - 358
1	57	ASP	ASP	PHE	PHE	H	H	4 - 358	4 - 358
2	57	ASP	ASP	PHE	PHE	I	I	4 - 358	4 - 358
1	58	SER	SER	THR	THR	H	H	1 - 359	1 - 359
2	58	SER	SER	THR	THR	J	J	1 - 359	1 - 359
1	59	SER	SER	THR	THR	H	H	1 - 359	1 - 359
2	59	SER	SER	THR	THR	K	K	1 - 359	1 - 359
1	60	ALA	ALA	PHE	PHE	H	H	3 - 358	3 - 358
2	60	ALA	ALA	PHE	PHE	L	L	3 - 358	3 - 358
1	61	ASP	ASP	PHE	PHE	I	I	4 - 358	4 - 358
2	61	ASP	ASP	PHE	PHE	J	J	4 - 358	4 - 358
1	62	ASP	ASP	PHE	PHE	I	I	4 - 358	4 - 358
2	62	ASP	ASP	PHE	PHE	K	K	4 - 358	4 - 358
1	63	ASP	ASP	PHE	PHE	I	I	4 - 358	4 - 358
2	63	ASP	ASP	PHE	PHE	L	L	4 - 358	4 - 358
1	64	SER	SER	THR	THR	J	J	1 - 359	1 - 359
2	64	SER	SER	THR	THR	K	K	1 - 359	1 - 359
1	65	ALA	ALA	PHE	PHE	J	J	3 - 358	3 - 358
2	65	ALA	ALA	PHE	PHE	L	L	3 - 358	3 - 358
1	66	ALA	ALA	PHE	PHE	K	K	3 - 358	3 - 358
2	66	ALA	ALA	PHE	PHE	L	L	3 - 358	3 - 358

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

Components

#1: Protein

A B C D E F G H I J K L
Peptidase M42

Details:

Mass: 39834.535 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Thaumarchaeota archaeon SCGC AB-539-E09 (archaea)
Gene: MCGE09_00274 / Plasmid: pMCSG73 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) magic / References: UniProt: M7T295

#2: Chemical

A-401 A-402 B-401 B-402 C-401 C-402 D-401 D-402 E-401 E-402 F-401 F-402 G-401 G-402 H-401 H-402 I-401 I-402 J-401 J-402 ...
ChemComp-CO / COBALT (II) ION

Details:

Mass: 58.933 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Co

#3: Chemical

A-403 B-403 B-404 C-403 C-404 E-403 G-403 G-404 H-403 H-404 I-403 I-404 J-403 K-403 L-403
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol

Details:

Mass: 92.094 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C₃H₈O₃

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.54 ų/Da / Density % sol: 51.5 %
• Crystal grow: Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 8 ; Details: 0.1 M magnesium formate, 15% PEG3350, 2.6 mM CoCl2, 2.6 mM L-Phe-AMC, cryo 25% glycerol

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97915 Å
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Aug 24, 2014 / Details: mirrors
• Radiation: Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97915 Å / Relative weight: 1
• Reflection: Resolution: 2.8→50 Å / Num. obs: 116464 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 3.8 % / R_merge(I) obs: 0.161 / Net I/σ(I): 10.81
• Reflection shell: Resolution: 2.8→2.85 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.8 / Mean I/σ(I) obs: 1.85 / % possible all: 100

Processing

Software

Name	Version	Classification
REFMAC	5.8.0073	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 1VHE

1vhe

Resolution: 2.8→30 Å / Cor.coef. F_o:F_c: 0.935 / Cor.coef. F_o:F_c free: 0.936 / SU B: 28.658 / SU ML: 0.255 / Cross valid method: THROUGHOUT / ESU R Free: 0.312 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.20612	1842	1.6 %	RANDOM
Rwork	0.19287	-	-	-
obs	0.19308	113231	99.91 %	-

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

Displacement parameters

B_iso mean: 48.343 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.28 Å2	0 Å2	0.03 Å2
2-	-	-1.65 Å2	0 Å2
3-	-	-	1.92 Å2

Refinement step

Cycle: LAST / Resolution: 2.8→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	32683	0	114	0	32797

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	33359
X-RAY DIFFRACTION	r_bond_other_d	0.006	0.02	32671
X-RAY DIFFRACTION	r_angle_refined_deg	1.369	1.987	45116
X-RAY DIFFRACTION	r_angle_other_deg	1.224	3	75374
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.437	5	4253
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.37	24.331	1376
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.798	15	5362
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.216	15	216
X-RAY DIFFRACTION	r_chiral_restr	0.069	0.2	5176
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	37315
X-RAY DIFFRACTION	r_gen_planes_other	0.005	0.02	6977
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	1.54	2.786	17081
X-RAY DIFFRACTION	r_mcbond_other	1.539	2.786	17080
X-RAY DIFFRACTION	r_mcangle_it	2.678	4.171	21311
X-RAY DIFFRACTION	r_mcangle_other	2.678	4.171	21312
X-RAY DIFFRACTION	r_scbond_it	2.048	3.056	16278
X-RAY DIFFRACTION	r_scbond_other	2.047	3.056	16278
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	3.357	4.47	23806
X-RAY DIFFRACTION	r_long_range_B_refined	4.87	21.686	34917
X-RAY DIFFRACTION	r_long_range_B_other	4.87	21.686	34917
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	21862	0.07
1	2	B	21862	0.07
2	1	A	22224	0.07
2	2	C	22224	0.07
3	1	A	21931	0.07
3	2	D	21931	0.07
4	1	A	22123	0.06
4	2	E	22123	0.06
5	1	A	22066	0.07
5	2	F	22066	0.07
6	1	A	22027	0.07
6	2	G	22027	0.07
7	1	A	22188	0.07
7	2	H	22188	0.07
8	1	A	22078	0.06
8	2	I	22078	0.06
9	1	A	22144	0.06
9	2	J	22144	0.06
10	1	A	22079	0.06
10	2	K	22079	0.06
11	1	A	21432	0.08
11	2	L	21432	0.08
12	1	B	21855	0.07
12	2	C	21855	0.07
13	1	B	21818	0.07
13	2	D	21818	0.07
14	1	B	21819	0.07
14	2	E	21819	0.07
15	1	B	22010	0.07
15	2	F	22010	0.07
16	1	B	21804	0.07
16	2	G	21804	0.07
17	1	B	21941	0.07
17	2	H	21941	0.07
18	1	B	21847	0.06
18	2	I	21847	0.06
19	1	B	21914	0.06
19	2	J	21914	0.06
20	1	B	21846	0.07
20	2	K	21846	0.07
21	1	B	21614	0.08
21	2	L	21614	0.08
22	1	C	22100	0.07
22	2	D	22100	0.07
23	1	C	22264	0.06
23	2	E	22264	0.06
24	1	C	22215	0.06
24	2	F	22215	0.06
25	1	C	22159	0.06
25	2	G	22159	0.06
26	1	C	22334	0.05
26	2	H	22334	0.05
27	1	C	22035	0.06
27	2	I	22035	0.06
28	1	C	22220	0.06
28	2	J	22220	0.06
29	1	C	22097	0.06
29	2	K	22097	0.06
30	1	C	21709	0.07
30	2	L	21709	0.07
31	1	D	22188	0.06
31	2	E	22188	0.06
32	1	D	21996	0.08
32	2	F	21996	0.08
33	1	D	21898	0.07
33	2	G	21898	0.07
34	1	D	21937	0.07
34	2	H	21937	0.07
35	1	D	21805	0.06
35	2	I	21805	0.06
36	1	D	21936	0.07
36	2	J	21936	0.07
37	1	D	22024	0.07
37	2	K	22024	0.07
38	1	D	21786	0.07
38	2	L	21786	0.07
39	1	E	22095	0.07
39	2	F	22095	0.07
40	1	E	22112	0.06
40	2	G	22112	0.06
41	1	E	22085	0.07
41	2	H	22085	0.07
42	1	E	21991	0.06
42	2	I	21991	0.06
43	1	E	22193	0.06
43	2	J	22193	0.06
44	1	E	22187	0.06
44	2	K	22187	0.06
45	1	E	21687	0.07
45	2	L	21687	0.07
46	1	F	22147	0.06
46	2	G	22147	0.06
47	1	F	22155	0.06
47	2	H	22155	0.06
48	1	F	21843	0.06
48	2	I	21843	0.06
49	1	F	22169	0.06
49	2	J	22169	0.06
50	1	F	22187	0.07
50	2	K	22187	0.07
51	1	F	21773	0.07
51	2	L	21773	0.07
52	1	G	22201	0.06
52	2	H	22201	0.06
53	1	G	21939	0.06
53	2	I	21939	0.06
54	1	G	22167	0.06
54	2	J	22167	0.06
55	1	G	22004	0.07
55	2	K	22004	0.07
56	1	G	21792	0.07
56	2	L	21792	0.07
57	1	H	22000	0.06
57	2	I	22000	0.06
58	1	H	22237	0.06
58	2	J	22237	0.06
59	1	H	22065	0.06
59	2	K	22065	0.06
60	1	H	21604	0.07
60	2	L	21604	0.07
61	1	I	21887	0.06
61	2	J	21887	0.06
62	1	I	21962	0.06
62	2	K	21962	0.06
63	1	I	21598	0.07
63	2	L	21598	0.07
64	1	J	22087	0.06
64	2	K	22087	0.06
65	1	J	21754	0.07
65	2	L	21754	0.07
66	1	K	21686	0.07
66	2	L	21686	0.07

LS refinement shell

Resolution: 2.8→2.872 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.312	140	-
Rwork	0.306	8261	-
obs	-	-	100 %

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	1.0354	-4.2493	-1.3603	28.0464	-3.6064	9.7569	-0.0018	-0.1912	0.1655	0.7431	0.4649	-0.4284	-0.652	0.5251	-0.4631	0.0887	-0.0088	0.0338	0.2657	-0.0921	0.2298	41.1775	119.1447	78.7272
2	1.1145	-0.3206	-1.2646	0.37	0.8216	2.42	0.0651	-0.2463	0.076	0.0536	0.0859	-0.1299	0.1525	0.2926	-0.151	0.1985	-0.0071	-0.0439	0.2631	-0.0958	0.163	42.3902	100.1608	79.8895
3	1.5524	-0.1356	-0.5597	0.7208	0.5864	1.1265	-0.0463	0.0326	0.0471	-0.185	0.0456	0.0309	0.2166	0.0715	0.0007	0.2924	-0.03	0.0109	0.1983	-0.064	0.1229	41.7226	94.2082	50.9456
4	0.5287	-0.0148	-0.426	0.1088	0.1767	1.109	0.0726	-0.087	0.1482	0.106	0.038	-0.094	0.076	0.1291	-0.1106	0.1913	-0.0105	-0.0494	0.2126	-0.0931	0.1724	38.3459	101.9526	74.5464
5	3.6343	-1.2226	-4.8219	20.4499	6.8902	7.7877	0.5535	0.3219	-0.6854	0.7463	-1.1182	-0.9814	-0.507	-0.7061	0.5648	0.2128	-0.0309	-0.1202	0.3661	0.1867	0.3929	15.7088	102.7332	61.8552
6	1.9106	0.0486	0.169	2.7231	-0.8179	0.3411	0.0623	-0.2453	0.0047	-0.2475	0.0537	0.1012	0.1128	-0.0875	-0.1159	0.2281	-0.0474	0.0266	0.2408	-0.0148	0.1328	20.5882	99.3396	80.3879
7	1.6177	-0.0339	-0.8237	1.1498	-0.7743	3.6537	0.0188	-0.1778	0.2134	0.0089	0.0147	0.0049	-0.2077	0.0341	-0.0335	0.1687	-0.0076	-0.0254	0.1677	-0.0998	0.1002	26.251	106.6287	81.1431
8	0.4494	-0.5012	0.1655	0.5857	-0.0758	0.6495	-0.1589	-0.0089	0.0477	0.2364	0.0497	-0.0261	0.1155	0.0838	0.1093	0.4044	-0.051	0.041	0.2396	0.0559	0.0354	11.1672	77.3488	91.7402
9	0.7523	-0.9962	0.529	1.9928	0.4944	2.557	-0.0795	0.1707	0.153	0.0648	-0.2182	-0.1152	-0.1315	0.0375	0.2977	0.2101	-0.0853	0.0124	0.2284	0.006	0.0901	2.5306	91.154	65.765
10	0.4061	-0.2852	0.6928	0.6434	-0.1293	1.4743	-0.0849	-0.0109	-0.0134	0.262	0.0183	0.1199	0.0268	0.0134	0.0666	0.2891	-0.0828	0.0558	0.2131	0.069	0.0768	10.755	73.3868	86.5907
11	2.4906	1.325	1.2903	0.7055	0.6858	0.6795	0.1594	-0.6031	0.439	0.0771	-0.332	0.2309	0.119	-0.3116	0.1726	0.2174	0.076	-0.0753	0.3905	0.003	0.4125	9.7085	60.5534	64.2068
12	2.2156	-0.0286	-0.276	1.2242	-0.1609	1.77	0.0263	0.1223	-0.318	0.0648	0.0727	-0.1155	0.1824	0.0244	-0.099	0.3191	-0.0307	-0.0185	0.1267	0.0618	0.1506	18.384	57.2499	79.9343
13	1.4157	-0.0703	2.9125	0.335	1.0293	10.1588	-0.0661	-0.0191	-0.0378	0.007	-0.0078	0.044	-0.107	-0.107	0.074	0.1937	-0.0159	-0.0225	0.2049	0.0502	0.1216	24.6747	71.404	79.9901
14	1.2689	-0.3196	0.6477	1.0143	0.6885	1.1556	0.0011	0.0186	-0.0548	0.3258	-0.0221	0.0453	0.227	-0.0365	0.0209	0.3439	-0.0875	-0.0175	0.1949	0.0995	0.1051	14.9827	62.7164	86.128
15	10.6729	1.7155	10.6061	7.0129	-6.8489	21.4003	-0.6319	-0.2782	0.9832	-0.4963	0.1708	0.5596	-0.1226	-0.5411	0.4611	0.177	0.1094	-0.02	0.1481	-0.0174	0.2428	-28.3547	106.8054	10.2057
16	0.8913	-0.1377	0.2645	1.1904	1.0105	1.0569	0.0349	-0.1249	0.0056	0.0027	-0.1767	0.1974	-0.0417	-0.1923	0.1418	0.1884	0.0738	0.033	0.2858	-0.0245	0.2004	-32.4354	97.619	25.2994
17	0.7482	0.1475	0.6711	0.9383	0.7641	1.1396	0.1529	-0.1761	0.0363	-0.0612	-0.1479	-0.1159	0.0608	-0.0855	-0.005	0.1741	0.0077	0.0355	0.3276	0.0475	0.1321	-5.3654	103.2062	35.7051
18	0.9447	0.3247	-0.0726	0.4197	0.1608	0.1233	0.1173	-0.0961	0.0753	-0.0227	-0.1101	0.0569	-0.0371	-0.0636	-0.0071	0.1931	0.0634	-0.0044	0.2644	0.0331	0.136	-20.3117	97.2032	25.964
19	15.6275	5.1929	4.5877	6.3282	-4.013	8.0116	0.0349	1.116	-1.0913	1.264	0.254	-0.4042	-1.4907	0.4588	-0.289	0.3619	-0.0414	-0.0253	0.1196	0.0089	0.2996	-2.21	82.7519	15.5547
20	0.7755	0.6821	-0.0387	1.7233	-1.0721	1.5903	0.07	0.0156	-0.0765	-0.0829	-0.1005	0.0681	-0.0599	-0.0174	0.0305	0.1868	0.0542	-0.0197	0.1878	-0.0061	0.1482	-22.2348	79.6234	17.595
21	3.2013	2.4444	0.1767	2.4694	0.7538	0.7088	0.0339	0.0902	-0.1197	-0.1486	-0.0953	-0.0305	-0.1031	-0.0899	0.0614	0.1568	0.1005	-0.0635	0.2452	0.0361	0.132	-24.9607	87.5712	13.7595
22	8.6176	-8.2644	-3.665	12.5638	11.0265	13.7416	0.0999	-0.1586	-0.6327	-0.1099	-0.203	0.4924	-0.0774	-0.5542	0.1031	0.1578	0.0102	0.0503	0.208	-0.0106	0.1228	-28.172	91.5439	77.9273
23	0.7156	-0.0992	0.0301	1.1242	-0.1539	0.0518	0.0589	-0.0914	-0.1308	0.0817	0.0313	0.2419	0.0153	-0.0452	-0.0903	0.1586	-0.0764	0.0741	0.2997	-0.0121	0.2499	-29.2699	81.3533	61.8449
24	2.8849	0.4269	0.3749	1.4585	-0.4735	0.2843	0.2522	0.1584	-0.4159	0.0288	-0.1367	0.0169	-0.0377	0.1154	-0.1155	0.1806	-0.041	0.0463	0.2158	-0.0763	0.1767	-2.0033	68.8385	62.5169
25	1.3184	-0.3325	-0.0016	0.4568	-0.0277	0.0091	0.0275	-0.0205	-0.1344	0.0943	-0.0168	0.0343	-0.0224	-0.0369	-0.0108	0.1636	-0.0128	0.0981	0.3164	-0.0752	0.1493	-24.497	86.4379	61.7103
26	5.1385	4.3007	1.2308	9.5191	5.0597	3.7165	-0.0987	-0.3658	0.7878	-0.527	0.7367	-0.3313	0.4425	-0.0927	-0.6379	1.0497	-0.7433	-0.0691	1.0898	-0.0254	0.3391	-3.0352	98.9618	55.0027
27	0.417	0.3398	-0.577	0.7481	-0.5406	1.3892	0.0577	0.0783	0.1195	-0.0172	0.0073	-0.078	0.0038	-0.0731	-0.065	0.1273	0.0456	0.0557	0.2773	-0.0358	0.1378	-22.1331	98.5687	50.8287
28	3.0077	-0.1971	1.6296	2.2147	-0.9803	1.3938	0.0148	-0.151	0.1726	0.246	0.0316	0.1244	-0.1576	-0.0882	-0.0464	0.124	0.0077	0.1047	0.279	-0.1015	0.1402	-25.1595	97.9545	59.4803
29	2.8622	0.4448	5.5895	13.6893	-7.8144	16.4711	0.1168	0.0109	-0.3209	-0.3498	0.1352	-0.5852	0.4102	-0.0519	-0.252	0.1741	0.0114	-0.0533	0.1133	0.0576	0.2183	41.3107	25.88	53.6748
30	2.0039	0.7726	0.8139	0.9763	0.4548	0.3766	0.1029	0.1737	-0.3937	-0.0005	0.1477	-0.3864	0.0015	0.0985	-0.2507	0.2177	0.0153	-0.0122	0.0846	-0.0689	0.327	41.8992	31.646	36.393
31	1.0177	0.3164	0.7567	2.6627	0.8464	0.9508	-0.086	-0.0498	-0.2055	-0.2396	0.2252	-0.0166	-0.3293	-0.038	-0.1392	0.2296	0.0091	0.0147	0.133	0.0242	0.1482	42.4967	61.8457	45.4061
32	0.7004	0.615	0.5615	0.9498	0.7315	0.6749	0.1369	-0.047	-0.1589	-0.0487	0.0808	-0.2703	0.0716	0.0549	-0.2177	0.2246	0.0112	-0.0076	0.1126	0.0284	0.2424	38.6423	39.9523	41.0559
33	5.728	4.1518	8.045	3.3235	5.0031	13.4842	0.0448	0.387	0.2179	0.253	0.375	0.4289	-0.5106	0.3144	-0.4197	0.2161	0.1218	0.1316	0.3955	-0.0385	0.3249	15.9658	49.1187	48.2067
34	1.5134	0.2185	-0.0011	0.5928	0.2055	2.2779	0.2024	-0.0717	-0.1906	-0.0853	-0.1303	-0.1756	-0.109	-0.2557	-0.0721	0.2081	-0.0344	-0.0347	0.1241	0.0492	0.1789	20.7301	34.7803	35.9791
35	3.0064	1.2306	0.8388	2.0513	1.8773	2.146	0.1198	-0.2474	-0.379	0.0318	-0.056	-0.0692	0.0864	-0.0239	-0.0637	0.2861	-0.0177	-0.0772	0.048	0.0826	0.1542	26.4214	30.2116	41.6487
36	7.7284	-0.7581	1.191	0.1143	-0.5441	11.0396	0.178	-0.4865	0.0429	-0.0619	-0.0148	-0.0433	0.5517	0.3305	-0.1632	0.1889	0.0294	-0.0711	0.1743	0.0604	0.2539	57.8607	53.1782	71.6308
37	0.7707	0.8045	0.5912	0.9313	0.5866	0.6013	0.1353	-0.119	-0.0432	0.2787	-0.141	-0.1205	0.0764	-0.2475	0.0057	0.2776	-0.0408	-0.0865	0.2434	0.0493	0.1309	39.0188	59.0744	73.1782
38	2.4706	-2.136	2.0255	2.8414	-1.5982	1.6853	-0.3222	-0.0908	-0.976	-0.0936	1.0608	1.1639	-0.3348	0.0707	-0.7387	0.3278	-0.2894	-0.1278	1.0039	0.2877	0.6195	20.3944	59.2118	43.5721
39	0.3406	0.5284	0.5323	0.8819	0.7635	1.0477	0.0694	-0.0559	-0.0609	0.1781	-0.0447	-0.1807	0.1631	-0.1942	-0.0248	0.2062	-0.0006	-0.1114	0.2222	0.0375	0.1742	43.2604	62.1573	71.0095
40	8.8055	1.9155	1.5168	0.4173	0.3318	0.2678	-0.0335	0.1464	-0.0465	-0.0084	0.0417	-0.0147	-0.0135	0.0563	-0.0083	0.3261	0.0374	-0.0468	0.1741	-0.0419	0.137	48.0675	76.3127	52.4967
41	2.1264	-0.0124	0.5106	2.0634	1.5843	2.36	-0.1031	-0.0452	0.1058	-0.1915	0.1308	-0.2784	-0.2425	-0.0662	-0.0277	0.1147	-0.0264	-0.0619	0.13	-0.0038	0.2366	53.1183	80.1184	67.476
42	0.7268	0.3206	-0.5475	1.6572	0.677	1.5375	0.1161	0.0221	-0.0708	0.0969	0.0226	-0.325	-0.1413	0.0377	-0.1388	0.1494	0.0159	-0.1366	0.1734	0.0155	0.1964	53.6945	73.7709	72.393
43	28.7259	-5.1701	5.8121	1.3892	-1.5451	1.7271	0.1799	0.3699	1.5022	0.0617	-0.1853	-0.0228	-0.0469	0.232	0.0054	0.1514	-0.0237	0.0048	0.1937	-0.1403	0.3319	60.3784	122.2152	46.0792
44	1.503	-0.0537	-1.115	0.6845	-0.6262	1.642	0.0785	-0.0599	0.1355	-0.0236	0.1958	-0.0692	-0.2525	-0.1525	-0.2743	0.3082	-0.0449	0.2772	0.0871	-0.0364	0.3205	44.5825	123.5918	35.2938
45	1.1272	-0.6638	-0.6001	1.7711	0.1475	1.1591	0.0738	0.0163	-0.0761	0.0375	0.2282	0.1241	0.032	-0.2084	-0.3019	0.1521	-0.0089	0.0594	0.206	0.0606	0.212	25.8281	108.033	52.2104
46	0.2601	0.1502	-0.4252	0.474	-0.1122	0.8191	0.1001	-0.0373	0.0881	-0.0804	0.1984	-0.0674	-0.2663	0.1003	-0.2985	0.2002	-0.0816	0.1563	0.1761	-0.0641	0.282	47.3106	117.2077	35.8436
47	8.8545	3.891	0.1226	1.7757	0.1736	0.246	-0.2024	0.0366	-0.7761	-0.0806	0.0748	-0.2827	-0.0588	0.0983	0.1276	0.2383	-0.0089	0.0038	0.0943	-0.0246	0.2604	47.8689	92.5985	35.6035
48	0.7734	0.675	1.1367	2.3209	0.2808	2.0676	0.038	-0.0334	-0.1037	-0.2796	0.2079	-0.121	0.1365	-0.0237	-0.2459	0.1997	-0.0604	0.1617	0.1869	-0.0914	0.2324	51.9362	105.1696	24.4936
49	0.1947	-0.4402	-0.3473	1.0413	0.5732	2.3812	0.0869	-0.0736	0.0932	-0.2198	0.1473	-0.252	0.0515	0.0682	-0.2343	0.1414	-0.1082	0.1492	0.1439	-0.0617	0.3022	54.3654	111.4175	28.8991
50	1.084	0.3386	-0.5221	0.4456	-0.0508	1.4764	0.0526	0.0822	0.1338	-0.1502	-0.048	-0.107	0.0827	-0.3827	-0.0046	0.1828	-0.0524	0.0346	0.3029	-0.0284	0.1775	-31.054	56.2936	31.3627
51	0.9095	0.3498	-0.7506	0.1775	-0.3808	2.1888	0.2029	0.0859	0.1747	0.0771	-0.0185	0.0123	-0.043	-0.0925	-0.1844	0.1777	-0.0035	0.023	0.1896	0.023	0.1947	-7.3703	64.1777	19.017
52	1.0381	2.9282	-0.9622	8.3009	-2.4857	2.2175	-0.0136	0.0256	0.1742	-0.0379	0.2328	0.4969	-0.0103	0.884	-0.2192	0.0096	-0.0031	0.016	0.6532	-0.0543	0.3031	14.2439	68.085	22.5723
53	1.1921	0.0277	-0.8473	0.0892	0.0937	0.807	0.1033	0.0729	0.0547	0.0229	-0.1251	0.0414	-0.0179	-0.1675	0.0218	0.171	-0.0491	0.002	0.2312	-0.0248	0.1811	-20.2242	58.8931	30.9222
54	3.4937	5.119	-4.8711	7.5035	-7.1398	6.7939	-0.0292	-0.0975	-0.1477	-0.0353	-0.1552	-0.1897	0.031	0.1483	0.1844	0.1555	-0.0143	-0.0195	0.2363	-0.1353	0.2934	-4.8812	56.6886	48.6047
55	1.8575	-0.6079	0.5716	1.8431	0.2624	0.358	0.0551	-0.1655	0.1139	-0.0464	-0.1469	-0.1108	0.0602	-0.1131	0.0917	0.1812	-0.0801	0.0779	0.2354	-0.0442	0.115	-22.336	60.4681	50.5027
56	1.8537	-0.8388	-0.873	0.4668	0.3965	2.9804	0.0681	-0.3026	-0.2872	0.0276	-0.0174	0.1335	0.0175	0.1314	-0.0507	0.1134	-0.1471	0.0779	0.3085	-0.0032	0.1902	-24.6319	53.048	45.5342
57	1.3384	0.3605	-0.4262	0.7234	0.7633	1.4353	-0.0505	-0.0516	-0.0943	0.0232	0.0456	-0.0799	0.1627	-0.0048	0.0049	0.3566	-0.0423	0.0106	0.1634	-0.0635	0.0848	11.5273	34.9224	9.4076
58	0.3438	0.2963	-0.4822	1.1489	-0.6323	3.093	-0.1715	-0.1131	0.0574	-0.0113	0.118	-0.0606	0.1438	0.072	0.0535	0.2113	0.0053	-0.0124	0.1751	-0.0343	0.1527	3.7582	47.47	32.8259
59	5.4901	2.6083	-0.9485	2.1978	1.5145	4.2091	-0.1962	-0.1758	0.3389	-0.1136	0.0174	0.2589	-0.0426	0.1964	0.1788	0.178	0.0178	-0.0203	0.1687	-0.1416	0.1617	1.0679	67.2793	42.5944
60	0.5211	-0.2034	-0.6398	0.4659	0.3197	0.8374	-0.0939	-0.0125	0.0042	-0.0178	0.1557	-0.0343	0.1108	0.0125	-0.0619	0.2606	-0.0506	-0.0013	0.1807	-0.0453	0.12	9.2732	43.8107	15.7134
61	25.4997	-0.7526	-7.2138	0.1945	1.6425	14.3083	0.6967	-0.5747	-0.1567	-0.1728	-0.0921	-0.073	-1.5581	-0.5149	-0.6047	0.1827	0.0291	0.0139	0.206	0.0241	0.5115	10.0376	67.9869	10.5075
62	2.8215	0.47	0.1186	1.4942	0.6574	1.3926	-0.1095	0.117	0.2718	-0.1588	0.0721	-0.1781	-0.1416	0.0042	0.0374	0.2616	-0.0322	0.0591	0.1352	-0.0192	0.1057	18.2087	56.2003	0.0255
63	1.3426	-0.034	-0.2702	1.041	0.2021	0.7663	-0.0265	0.0876	0.1321	-0.1521	0.0387	-0.1094	-0.0212	-0.0732	-0.0123	0.2762	-0.0314	0.0488	0.1457	-0.0667	0.0958	16.5176	47.8592	2.9645
64	19.503	1.377	-2.685	2.6692	0.1977	0.4452	0.3885	0.647	-0.7516	-0.6077	-0.4313	-0.2422	-0.1982	-0.1022	0.0428	0.3467	-0.0523	0.0605	0.316	-0.0767	0.1974	60.2573	64.8118	-1.2079
65	0.1727	-0.0104	-0.1947	0.3519	0.4496	0.8507	-0.0814	0.1207	-0.0444	-0.0929	0.0791	0.0179	0.0828	0.0914	0.0022	0.3394	0.0476	0.0857	0.2731	-0.1542	0.265	47.3946	52.6003	3.1758
66	1.3807	-0.9873	0.8417	1.1874	-0.3165	1.7891	0.1603	-0.1052	-0.2019	-0.0953	0.0849	0.238	-0.1486	0.0308	-0.2452	0.2099	-0.0097	0.0914	0.117	-0.0961	0.2402	26.5252	75.6033	9.7996
67	0.5051	-0.4366	0.2569	0.7749	0.0817	0.4011	0.0895	0.0485	-0.065	-0.2679	-0.0211	-0.0056	-0.0279	0.0859	-0.0685	0.2466	0.025	0.0988	0.1556	-0.1063	0.2164	44.726	60.2763	7.3829
68	8.3911	-4.6059	1.3358	3.2521	-1.0864	0.3873	-0.3807	-0.0991	0.1994	0.6643	0.3696	-0.1061	-0.2958	-0.1587	0.0111	0.4348	0.074	0.0864	0.2689	-0.0738	0.1665	47.9781	70.4989	29.5252
69	0.0591	0.1272	0.2904	1.011	0.1096	1.9016	0.0487	0.021	0.0146	0.2432	0.0398	0.0051	0.1229	0.1468	-0.0884	0.1274	0.0569	0.0419	0.1435	-0.0798	0.2878	51.6477	53.9375	23.9475
70	0.6675	-0.9468	0.612	3.2003	0.2109	1.1915	-0.0785	0.0857	-0.097	0.0956	0.2653	-0.0237	-0.0967	0.2997	-0.1868	0.0792	0.0044	0.1146	0.1543	-0.1118	0.3594	56.0739	56.7944	16.5172
71	0.9938	-0.4365	0.3564	1.2112	-0.9856	0.8375	-0.0461	0.1887	0.046	0.0918	-0.0265	-0.1781	-0.137	0.0257	0.0726	0.3293	-0.0763	0.1558	0.1515	-0.0297	0.1653	42.3089	101.6555	3.0333
72	3.0972	-0.3658	-0.414	1.7643	-0.8613	0.578	0.0693	-0.0384	-0.0567	0.103	-0.0584	-0.1191	-0.0725	0.0174	-0.0109	0.1799	-0.0622	0.0507	0.155	-0.0252	0.2125	44.6127	83.1054	20.1458
73	0.6247	-0.3373	-0.3856	1.041	0.0193	0.3831	0.0488	0.1208	0.0317	-0.0545	0.0281	-0.0177	-0.0585	0.0476	-0.0769	0.3156	-0.0284	0.1158	0.2471	-0.0574	0.069	32.6986	101.6182	-0.9865
74	1.7693	-0.8759	-0.721	3.656	1.2777	1.8653	0.0005	0.0284	0.0118	0.0828	0.0276	0.2128	0.0039	0.0513	-0.0281	0.2837	0.0228	0.0331	0.1408	0.0339	0.0341	18.38	101.9697	4.3154
75	2.208	-1.0868	-0.8884	1.2342	1.5305	5.6557	0.1883	0.4132	-0.1397	-0.0202	-0.486	0.3016	-0.1385	-0.3314	0.2977	0.2731	0.0544	0.0359	0.3021	-0.0755	0.1231	15.8899	104.4813	-4.9402
76	1.8662	0.4905	0.0634	1.769	0.268	0.0411	0.0837	0.278	-0.0147	0.1865	-0.1125	0.1304	0.041	-0.0182	0.0288	0.4084	0.0005	0.1278	0.1228	-0.0137	0.0451	27.5162	100.7448	2.9537
77	2.7866	0.5904	-0.2715	8.6891	0.4948	4.2528	-0.2442	0.3493	0.3666	-0.5383	0.1372	-0.0934	-0.1382	0.1085	0.107	0.2488	0.0213	0.0147	0.1407	0.0941	0.0798	22.8073	114.0809	-8.3928
78	1.4063	-1.574	-0.081	3.8164	0.9233	0.349	-0.1121	0.0054	0.0111	-0.4064	0.0111	0.1381	-0.2092	0.0089	0.101	0.3867	0.1108	-0.0054	0.0572	0.035	0.1955	3.5863	124.6686	15.5989
79	0.208	-0.1981	0.5917	1.6569	0.1742	2.0694	-0.0793	0.051	0.0344	-0.3963	-0.0081	-0.1092	-0.393	0.1755	0.0874	0.4583	-0.0164	0.0678	0.034	0.0435	0.1409	18.0479	132.3505	16.129
80	0.9262	0.6846	-0.0093	0.8588	0.0181	1.297	0.0009	-0.0501	-0.1772	-0.0118	0.0237	-0.2249	0.0071	-0.1292	-0.0246	0.2226	0.0748	0.0408	0.1242	0.0551	0.2202	3.4564	97.6276	17.5983
81	0.5084	0.4462	0.389	0.6238	0.0981	0.685	-0.0576	-0.0188	0.0151	-0.1471	0.0072	-0.06	-0.1428	-0.0969	0.0504	0.3348	0.0887	0.0696	0.0742	-0.0141	0.1867	9.412	121.8331	20.3892
82	3.2135	0.6422	1.2814	2.7549	0.0015	0.5868	-0.0491	-0.529	0.1023	-0.0719	-0.0793	-0.009	-0.0425	-0.1718	0.1284	0.2479	0.0033	0.0407	0.1867	0.0002	0.196	16.7854	124.0414	39.5626
83	4.8292	4.8819	-1.6828	6.1823	-5.0072	9.3703	-0.1549	0.1258	-0.1108	-0.3786	0.0204	-0.1204	0.6529	0.238	0.1345	0.2328	0.0923	0.0873	0.053	-0.0129	0.2644	23.7679	118.6349	27.0808
84	1.4337	1.1207	0.0246	1.4259	-0.4754	0.7713	0.0164	-0.0389	0.1332	0.0923	0.079	0.1127	-0.1834	-0.0287	-0.0954	0.2815	0.0552	0.0987	0.086	-0.0597	0.1666	14.6681	128.5588	30.9349

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 8
2	X-RAY DIFFRACTION	2	A	9 - 78
3	X-RAY DIFFRACTION	3	A	79 - 138
4	X-RAY DIFFRACTION	4	A	139 - 242
5	X-RAY DIFFRACTION	5	A	243 - 251
6	X-RAY DIFFRACTION	6	A	252 - 319
7	X-RAY DIFFRACTION	7	A	320 - 359
8	X-RAY DIFFRACTION	8	B	3 - 76
9	X-RAY DIFFRACTION	9	B	77 - 149
10	X-RAY DIFFRACTION	10	B	150 - 241
11	X-RAY DIFFRACTION	11	B	242 - 251
12	X-RAY DIFFRACTION	12	B	252 - 294
13	X-RAY DIFFRACTION	13	B	295 - 308
14	X-RAY DIFFRACTION	14	B	309 - 359
15	X-RAY DIFFRACTION	15	C	1 - 8
16	X-RAY DIFFRACTION	16	C	9 - 62
17	X-RAY DIFFRACTION	17	C	63 - 128
18	X-RAY DIFFRACTION	18	C	129 - 242
19	X-RAY DIFFRACTION	19	C	243 - 251
20	X-RAY DIFFRACTION	20	C	252 - 319
21	X-RAY DIFFRACTION	21	C	320 - 359
22	X-RAY DIFFRACTION	22	D	1 - 8
23	X-RAY DIFFRACTION	23	D	9 - 77
24	X-RAY DIFFRACTION	24	D	78 - 149
25	X-RAY DIFFRACTION	25	D	150 - 241
26	X-RAY DIFFRACTION	26	D	242 - 251
27	X-RAY DIFFRACTION	27	D	252 - 320
28	X-RAY DIFFRACTION	28	D	321 - 359
29	X-RAY DIFFRACTION	29	E	1 - 8
30	X-RAY DIFFRACTION	30	E	9 - 69
31	X-RAY DIFFRACTION	31	E	70 - 133
32	X-RAY DIFFRACTION	32	E	134 - 242
33	X-RAY DIFFRACTION	33	E	243 - 251
34	X-RAY DIFFRACTION	34	E	252 - 320
35	X-RAY DIFFRACTION	35	E	321 - 359
36	X-RAY DIFFRACTION	36	F	1 - 11
37	X-RAY DIFFRACTION	37	F	12 - 116
38	X-RAY DIFFRACTION	38	F	117 - 129
39	X-RAY DIFFRACTION	39	F	130 - 240
40	X-RAY DIFFRACTION	40	F	241 - 253
41	X-RAY DIFFRACTION	41	F	254 - 304
42	X-RAY DIFFRACTION	42	F	305 - 359
43	X-RAY DIFFRACTION	43	G	1 - 8
44	X-RAY DIFFRACTION	44	G	9 - 78
45	X-RAY DIFFRACTION	45	G	79 - 149
46	X-RAY DIFFRACTION	46	G	150 - 241
47	X-RAY DIFFRACTION	47	G	242 - 253
48	X-RAY DIFFRACTION	48	G	254 - 308
49	X-RAY DIFFRACTION	49	G	309 - 359
50	X-RAY DIFFRACTION	50	H	1 - 69
51	X-RAY DIFFRACTION	51	H	70 - 118
52	X-RAY DIFFRACTION	52	H	119 - 128
53	X-RAY DIFFRACTION	53	H	129 - 240
54	X-RAY DIFFRACTION	54	H	241 - 253
55	X-RAY DIFFRACTION	55	H	254 - 319
56	X-RAY DIFFRACTION	56	H	320 - 359
57	X-RAY DIFFRACTION	57	I	4 - 69
58	X-RAY DIFFRACTION	58	I	70 - 118
59	X-RAY DIFFRACTION	59	I	119 - 128
60	X-RAY DIFFRACTION	60	I	129 - 242
61	X-RAY DIFFRACTION	61	I	243 - 251
62	X-RAY DIFFRACTION	62	I	252 - 296
63	X-RAY DIFFRACTION	63	I	297 - 359
64	X-RAY DIFFRACTION	64	J	1 - 8
65	X-RAY DIFFRACTION	65	J	9 - 68
66	X-RAY DIFFRACTION	66	J	69 - 137
67	X-RAY DIFFRACTION	67	J	138 - 240
68	X-RAY DIFFRACTION	68	J	241 - 253
69	X-RAY DIFFRACTION	69	J	254 - 320
70	X-RAY DIFFRACTION	70	J	321 - 359
71	X-RAY DIFFRACTION	71	K	1 - 91
72	X-RAY DIFFRACTION	72	K	92 - 161
73	X-RAY DIFFRACTION	73	K	162 - 250
74	X-RAY DIFFRACTION	74	K	251 - 275
75	X-RAY DIFFRACTION	75	K	276 - 295
76	X-RAY DIFFRACTION	76	K	296 - 340
77	X-RAY DIFFRACTION	77	K	341 - 359
78	X-RAY DIFFRACTION	78	L	3 - 35
79	X-RAY DIFFRACTION	79	L	36 - 68
80	X-RAY DIFFRACTION	80	L	69 - 142
81	X-RAY DIFFRACTION	81	L	143 - 241
82	X-RAY DIFFRACTION	82	L	242 - 294
83	X-RAY DIFFRACTION	83	L	295 - 307
84	X-RAY DIFFRACTION	84	L	308 - 359