PDB-5vg6: Crystal structure of D-isomer specific 2-hydroxyacid dehydrogenas...

Basic information

• Entry: Database: PDB / ID: 5vg6
• Title: Crystal structure of D-isomer specific 2-hydroxyacid dehydrogenase from Xanthobacter autotrophicus Py2 in complex with NADPH and MES.
• Components: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding
• Keywords: OXIDOREDUCTASE / Structural Genomics / PSI-Biology / New York Structural Genomics Research Consortium / NYSGRC

Function / homology

Function:

NAD binding / oxidoreductase activity

Domain/homology:

D-isomer specific 2-hydroxyacid dehydrogenase, NAD-binding domain / D-isomer specific 2-hydroxyacid dehydrogenase, NAD binding domain / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta

Component:

Chem-NDP / D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

• Biological species: Xanthobacter autotrophicus (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
• Authors: Lipowska, J. / Shabalin, I.G. / Kutner, J. / Gasiorowska, O.A. / Almo, S.C. / Minor, W. / New York Structural Genomics Research Consortium (NYSGRC)

Funding support

United States, 1items

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

• Citation: Journal: to be published; Title: Crystal structure of D-isomer specific 2-hydroxyacid dehydrogenase from Xanthobacter autotrophicus Py2 in complex with NADPH and MES.; Authors: Lipowska, J. / Shabalin, I.G. / Almo, S.C. / Minor, W.

History

Deposition	Apr 10, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 26, 2017	Provider: repository / Type: Initial release
Revision 1.1	Sep 20, 2017	Group: Author supporting evidence / Refinement description / Category: pdbx_audit_support / software / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Jan 1, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Oct 4, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

B: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

C: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

D: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

E: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

F: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

G: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

H: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

I: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

J: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

hetero molecules

Summary:

• 381 kDa, 10 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	381,026	29
Polymers	371,814	10
Non-polymers	9,211	19
Water	48,280	2680

1

A: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

J: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

hetero molecules

Summary:

• defined by author&software
• Evidence: homology
• 76.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,439	7
Polymers	74,363	2
Non-polymers	2,077	5
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	8340 Å2
ΔGint	-23 kcal/mol
Surface area	24430 Å2
Method	PISA

2

B: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

C: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

hetero molecules

Summary:

• defined by author&software
• 76.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,244	6
Polymers	74,363	2
Non-polymers	1,881	4
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	7960 Å2
ΔGint	-22 kcal/mol
Surface area	24500 Å2
Method	PISA

3

D: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

H: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

hetero molecules

Summary:

• defined by author&software
• 76 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,049	5
Polymers	74,363	2
Non-polymers	1,686	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	7190 Å2
ΔGint	-33 kcal/mol
Surface area	22100 Å2
Method	PISA

4

E: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

I: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

hetero molecules

Summary:

• defined by author&software
• 76.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,244	6
Polymers	74,363	2
Non-polymers	1,881	4
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	8140 Å2
ΔGint	-22 kcal/mol
Surface area	24430 Å2
Method	PISA

5

F: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

G: D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

hetero molecules

Summary:

• defined by author&software
• 76 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,049	5
Polymers	74,363	2
Non-polymers	1,686	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	7180 Å2
ΔGint	-32 kcal/mol
Surface area	21920 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	132.514, 311.036, 98.977
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P21212

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	B
2	10	C
1	11	B
2	11	D
1	12	B
2	12	E
1	13	B
2	13	F
1	14	B
2	14	G
1	15	B
2	15	H
1	16	B
2	16	I
1	17	B
2	17	J
1	18	C
2	18	D
1	19	C
2	19	E
1	20	C
2	20	F
1	21	C
2	21	G
1	22	C
2	22	H
1	23	C
2	23	I
1	24	C
2	24	J
1	25	D
2	25	E
1	26	D
2	26	F
1	27	D
2	27	G
1	28	D
2	28	H
1	29	D
2	29	I
1	30	D
2	30	J
1	31	E
2	31	F
1	32	E
2	32	G
1	33	E
2	33	H
1	34	E
2	34	I
1	35	E
2	35	J
1	36	F
2	36	G
1	37	F
2	37	H
1	38	F
2	38	I
1	39	F
2	39	J
1	40	G
2	40	H
1	41	G
2	41	I
1	42	G
2	42	J
1	43	H
2	43	I
1	44	H
2	44	J
1	45	I
2	45	J

NCS domain segments:

Component-ID: _ / Refine code: _

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	SER	SER	GLY	GLY	A	A	6 - 318	28 - 340
2	1	SER	SER	GLY	GLY	B	B	6 - 318	28 - 340
1	2	SER	SER	GLY	GLY	A	A	6 - 318	28 - 340
2	2	SER	SER	GLY	GLY	C	C	6 - 318	28 - 340
1	3	ALA	ALA	TYR	TYR	A	A	8 - 319	30 - 341
2	3	ALA	ALA	TYR	TYR	D	D	8 - 319	30 - 341
1	4	SER	SER	TYR	TYR	A	A	6 - 319	28 - 341
2	4	SER	SER	TYR	TYR	E	E	6 - 319	28 - 341
1	5	ALA	ALA	GLY	GLY	A	A	8 - 318	30 - 340
2	5	ALA	ALA	GLY	GLY	F	F	8 - 318	30 - 340
1	6	ALA	ALA	GLY	GLY	A	A	78 - 318	100 - 340
2	6	ALA	ALA	GLY	GLY	G	G	78 - 318	100 - 340
1	7	ALA	ALA	GLY	GLY	A	A	78 - 318	100 - 340
2	7	ALA	ALA	GLY	GLY	H	H	78 - 318	100 - 340
1	8	SER	SER	GLY	GLY	A	A	6 - 318	28 - 340
2	8	SER	SER	GLY	GLY	I	I	6 - 318	28 - 340
1	9	SER	SER	GLY	GLY	A	A	6 - 318	28 - 340
2	9	SER	SER	GLY	GLY	J	J	6 - 318	28 - 340
1	10	ALA	ALA	TYR	TYR	B	B	5 - 319	27 - 341
2	10	ALA	ALA	TYR	TYR	C	C	5 - 319	27 - 341
1	11	ALA	ALA	TYR	TYR	B	B	8 - 319	30 - 341
2	11	ALA	ALA	TYR	TYR	D	D	8 - 319	30 - 341
1	12	SER	SER	GLY	GLY	B	B	6 - 318	28 - 340
2	12	SER	SER	GLY	GLY	E	E	6 - 318	28 - 340
1	13	ALA	ALA	GLY	GLY	B	B	8 - 318	30 - 340
2	13	ALA	ALA	GLY	GLY	F	F	8 - 318	30 - 340
1	14	ALA	ALA	GLY	GLY	B	B	78 - 318	100 - 340
2	14	ALA	ALA	GLY	GLY	G	G	78 - 318	100 - 340
1	15	ALA	ALA	GLY	GLY	B	B	78 - 318	100 - 340
2	15	ALA	ALA	GLY	GLY	H	H	78 - 318	100 - 340
1	16	ALA	ALA	TYR	TYR	B	B	5 - 319	27 - 341
2	16	ALA	ALA	TYR	TYR	I	I	5 - 319	27 - 341
1	17	ALA	ALA	TYR	TYR	B	B	5 - 319	27 - 341
2	17	ALA	ALA	TYR	TYR	J	J	5 - 319	27 - 341
1	18	ALA	ALA	TYR	TYR	C	C	8 - 319	30 - 341
2	18	ALA	ALA	TYR	TYR	D	D	8 - 319	30 - 341
1	19	SER	SER	GLY	GLY	C	C	6 - 318	28 - 340
2	19	SER	SER	GLY	GLY	E	E	6 - 318	28 - 340
1	20	ALA	ALA	GLY	GLY	C	C	8 - 318	30 - 340
2	20	ALA	ALA	GLY	GLY	F	F	8 - 318	30 - 340
1	21	ALA	ALA	GLY	GLY	C	C	78 - 318	100 - 340
2	21	ALA	ALA	GLY	GLY	G	G	78 - 318	100 - 340
1	22	ALA	ALA	GLY	GLY	C	C	78 - 318	100 - 340
2	22	ALA	ALA	GLY	GLY	H	H	78 - 318	100 - 340
1	23	ALA	ALA	TYR	TYR	C	C	5 - 319	27 - 341
2	23	ALA	ALA	TYR	TYR	I	I	5 - 319	27 - 341
1	24	ALA	ALA	TYR	TYR	C	C	5 - 319	27 - 341
2	24	ALA	ALA	TYR	TYR	J	J	5 - 319	27 - 341
1	25	ALA	ALA	TYR	TYR	D	D	8 - 319	30 - 341
2	25	ALA	ALA	TYR	TYR	E	E	8 - 319	30 - 341
1	26	ALA	ALA	TYR	TYR	D	D	8 - 319	30 - 341
2	26	ALA	ALA	TYR	TYR	F	F	8 - 319	30 - 341
1	27	ALA	ALA	GLY	GLY	D	D	78 - 318	100 - 340
2	27	ALA	ALA	GLY	GLY	G	G	78 - 318	100 - 340
1	28	ALA	ALA	GLY	GLY	D	D	78 - 318	100 - 340
2	28	ALA	ALA	GLY	GLY	H	H	78 - 318	100 - 340
1	29	ALA	ALA	TYR	TYR	D	D	8 - 319	30 - 341
2	29	ALA	ALA	TYR	TYR	I	I	8 - 319	30 - 341
1	30	ALA	ALA	TYR	TYR	D	D	8 - 319	30 - 341
2	30	ALA	ALA	TYR	TYR	J	J	8 - 319	30 - 341
1	31	ALA	ALA	GLY	GLY	E	E	8 - 318	30 - 340
2	31	ALA	ALA	GLY	GLY	F	F	8 - 318	30 - 340
1	32	ALA	ALA	GLY	GLY	E	E	78 - 318	100 - 340
2	32	ALA	ALA	GLY	GLY	G	G	78 - 318	100 - 340
1	33	ALA	ALA	GLY	GLY	E	E	78 - 318	100 - 340
2	33	ALA	ALA	GLY	GLY	H	H	78 - 318	100 - 340
1	34	SER	SER	GLY	GLY	E	E	6 - 318	28 - 340
2	34	SER	SER	GLY	GLY	I	I	6 - 318	28 - 340
1	35	SER	SER	GLY	GLY	E	E	6 - 318	28 - 340
2	35	SER	SER	GLY	GLY	J	J	6 - 318	28 - 340
1	36	ALA	ALA	GLY	GLY	F	F	78 - 318	100 - 340
2	36	ALA	ALA	GLY	GLY	G	G	78 - 318	100 - 340
1	37	ALA	ALA	GLY	GLY	F	F	78 - 318	100 - 340
2	37	ALA	ALA	GLY	GLY	H	H	78 - 318	100 - 340
1	38	ALA	ALA	GLY	GLY	F	F	8 - 318	30 - 340
2	38	ALA	ALA	GLY	GLY	I	I	8 - 318	30 - 340
1	39	ALA	ALA	GLY	GLY	F	F	8 - 318	30 - 340
2	39	ALA	ALA	GLY	GLY	J	J	8 - 318	30 - 340
1	40	ALA	ALA	TYR	TYR	G	G	78 - 319	100 - 341
2	40	ALA	ALA	TYR	TYR	H	H	78 - 319	100 - 341
1	41	ALA	ALA	GLY	GLY	G	G	78 - 318	100 - 340
2	41	ALA	ALA	GLY	GLY	I	I	78 - 318	100 - 340
1	42	ALA	ALA	GLY	GLY	G	G	78 - 318	100 - 340
2	42	ALA	ALA	GLY	GLY	J	J	78 - 318	100 - 340
1	43	ALA	ALA	GLY	GLY	H	H	78 - 318	100 - 340
2	43	ALA	ALA	GLY	GLY	I	I	78 - 318	100 - 340
1	44	ALA	ALA	GLY	GLY	H	H	78 - 318	100 - 340
2	44	ALA	ALA	GLY	GLY	J	J	78 - 318	100 - 340
1	45	ALA	ALA	TYR	TYR	I	I	5 - 319	27 - 341
2	45	ALA	ALA	TYR	TYR	J	J	5 - 319	27 - 341

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

Components

#1: Protein

A B C D E F G H I J
D-isomer specific 2-hydroxyacid dehydrogenase NAD-binding

Details:

Mass: 37181.441 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2) (bacteria)
Strain: ATCC BAA-1158 / Py2 / Gene: Xaut_2571 / Plasmid: pSGC-His / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)-RIPL / References: UniProt: A7IIH0

#2: Chemical

A-401 B-401 C-401 D-401 E-401 F-401 G-401 H-401 I-401 J-401
ChemComp-NDP / NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

Details:

Mass: 745.421 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂₁H₃₀N₇O₁₇P₃

#3: Chemical

A-402 A-403 B-402 C-402 D-402 E-402 F-402 I-402 J-402
ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID

Details:

Mass: 195.237 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₆H₁₃NO₄S / Comment: pH buffer*YM

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 2680 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.74 ų/Da / Density % sol: 55.16 %
• Crystal grow: Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.5 ; Details: 0.2 ul of 14 mg/ml protein in 20 mM HEPES pH 7.5, 150 mM NaCl, 10% Glycerol, 0.1% Sodium Azide, 0.5 mM TCEP, 50mM D-lactate, and 5 mM NADPH were mixed with 0.2 ul of the MCSG-2 condition #13 (0.1M MES monohydrate pH=6.5, 12%w/v PEG 20K) and equilibrated against 1.5 M NaCl solution in 96 Well 3 drop Crystallization Plate (Swissci). Before crystallization protein was incubated with 1/50 v/v of 1 mg/ml TEV solution at 289 K for 1 hour

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9793 Å
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 4, 2015
• Radiation: Monochromator: Si [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9793 Å / Relative weight: 1
• Reflection: Resolution: 2.2→50 Å / Num. obs: 207487 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 5.3 % / B_iso Wilson estimate: 35.8 Ų / CC_1/2: 0.8 / R_merge(I) obs: 0.114 / R_pim(I) all: 0.055 / R_rim(I) all: 0.128 / R_sym value: 0.114 / Χ²: 0.897 / Net I/av σ(I): 13.7 / Net I/σ(I): 5.1

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC1/2	Rpim(I) all	Rrim(I) all	Rsym value	Χ2	% possible all
2.2-2.24	4.7	0.753	1.9	10251	0.801	0.389	0.85	0.753	0.699	100
2.24-2.28	5	0.691			0.836	0.345	0.774		0.711	100
2.28-2.32	5.2	0.658			0.874	0.319	0.734		0.718	100
2.32-2.37	5.3	0.624			0.866	0.299	0.694		0.736	100
2.37-2.42	5.3	0.589			0.89	0.281	0.655		0.76	100
2.42-2.48	5.3	0.482			0.916	0.23	0.536		0.743	100
2.48-2.54	5.3	0.439			0.937	0.209	0.488		0.758	100
2.54-2.61	5.4	0.355			0.95	0.169	0.395		0.775	100
2.61-2.69	5.4	0.292			0.967	0.139	0.325		0.792	100
2.69-2.77	5.4	0.255			0.97	0.122	0.284		0.817	100
2.77-2.87	5.4	0.216			0.978	0.103	0.24		0.846	100
2.87-2.99	5.4	0.167			0.984	0.08	0.186		0.915	100
2.99-3.12	5.4	0.142			0.988	0.068	0.158		0.941	100
3.12-3.29	5.4	0.116			0.992	0.056	0.129		1.016	100
3.29-3.49	5.4	0.094			0.993	0.045	0.104		1.057	100
3.49-3.76	5.4	0.079			0.995	0.038	0.088		1.078	100
3.76-4.14	5.3	0.074			0.994	0.036	0.082		1.09	100
4.14-4.74	5.3	0.068			0.995	0.033	0.076		1.155	100
4.74-5.97	5.3	0.063			0.996	0.03	0.07		1.202	100
5.97-50	5.1	0.049			0.997	0.024	0.055		1.065	99.8

Processing

Software

Name	Version	Classification
HKL-3000		data collection
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing
MOLREP		phasing
REFMAC		refinement
PDB_EXTRACT	3.22	data extraction
SCALEPACK		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4XA8

4xa8

Resolution: 2.2→50 Å / Cor.coef. F_o:F_c: 0.95 / Cor.coef. F_o:F_c free: 0.931 / SU B: 10.699 / SU ML: 0.154 / SU R Cruickshank DPI: 0.2347 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.235 / ESU R Free: 0.189
Details: U VALUES : WITH TLS ADDED. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. This structure has an unusually high number of RSRZ outliers because six out of ten protein chains have long regions that are disordered, albeit visible on the electron density maps

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2334	10343	5 %	RANDOM
Rwork	0.1996	-	-	-
obs	0.2013	196974	99.9 %	-

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

Displacement parameters

B_iso max: 202.81 Ų / B_iso mean: 57.011 Ų / B_iso min: 5.98 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.49 Å2	-0 Å2	-0 Å2
2-	-	1.05 Å2	-0 Å2
3-	-	-	-0.57 Å2

Refinement step

Cycle: final / Resolution: 2.2→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22504	0	588	2680	25772
Biso mean	-	-	53.02	46.97	-
Num. residues	-	-	-	-	2992

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	23764
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	22180
X-RAY DIFFRACTION	r_angle_refined_deg	1.334	1.971	32545
X-RAY DIFFRACTION	r_angle_other_deg	1.251	3	51035
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.014	5	2995
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.544	22.319	979
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.303	15	3411
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.95	15	229
X-RAY DIFFRACTION	r_chiral_restr	0.074	0.2	3673
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	27328
X-RAY DIFFRACTION	r_gen_planes_other	0.003	0.02	4933

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	19268	0.05
1	2	B	19268	0.05
2	1	A	19398	0.05
2	2	C	19398	0.05
3	1	A	18442	0.05
3	2	D	18442	0.05
4	1	A	19422	0.04
4	2	E	19422	0.04
5	1	A	18410	0.04
5	2	F	18410	0.04
6	1	A	14426	0.04
6	2	G	14426	0.04
7	1	A	14274	0.05
7	2	H	14274	0.05
8	1	A	19352	0.05
8	2	I	19352	0.05
9	1	A	19448	0.05
9	2	J	19448	0.05
10	1	B	19432	0.04
10	2	C	19432	0.04
11	1	B	18300	0.05
11	2	D	18300	0.05
12	1	B	19272	0.04
12	2	E	19272	0.04
13	1	B	18274	0.05
13	2	F	18274	0.05
14	1	B	14414	0.04
14	2	G	14414	0.04
15	1	B	14288	0.04
15	2	H	14288	0.04
16	1	B	19462	0.04
16	2	I	19462	0.04
17	1	B	19420	0.04
17	2	J	19420	0.04
18	1	C	18430	0.05
18	2	D	18430	0.05
19	1	C	19336	0.03
19	2	E	19336	0.03
20	1	C	18396	0.05
20	2	F	18396	0.05
21	1	C	14396	0.04
21	2	G	14396	0.04
22	1	C	14260	0.04
22	2	H	14260	0.04
23	1	C	19550	0.04
23	2	I	19550	0.04
24	1	C	19404	0.05
24	2	J	19404	0.05
25	1	D	18372	0.05
25	2	E	18372	0.05
26	1	D	18002	0.05
26	2	F	18002	0.05
27	1	D	13480	0.05
27	2	G	13480	0.05
28	1	D	13412	0.05
28	2	H	13412	0.05
29	1	D	18348	0.05
29	2	I	18348	0.05
30	1	D	18256	0.05
30	2	J	18256	0.05
31	1	E	18376	0.05
31	2	F	18376	0.05
32	1	E	14394	0.04
32	2	G	14394	0.04
33	1	E	14288	0.04
33	2	H	14288	0.04
34	1	E	19302	0.04
34	2	I	19302	0.04
35	1	E	19226	0.04
35	2	J	19226	0.04
36	1	F	13696	0.05
36	2	G	13696	0.05
37	1	F	13594	0.05
37	2	H	13594	0.05
38	1	F	18326	0.05
38	2	I	18326	0.05
39	1	F	18304	0.05
39	2	J	18304	0.05
40	1	G	14498	0.03
40	2	H	14498	0.03
41	1	G	14368	0.04
41	2	I	14368	0.04
42	1	G	14428	0.04
42	2	J	14428	0.04
43	1	H	14278	0.04
43	2	I	14278	0.04
44	1	H	14302	0.04
44	2	J	14302	0.04
45	1	I	19602	0.04
45	2	J	19602	0.04

LS refinement shell

Resolution: 2.2→2.257 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.291	758	-
Rwork	0.27	14296	-
all	-	15054	-
obs	-	-	99.34 %

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	2.1449	0.4427	-0.9931	5.525	-0.8502	4.2304	-0.0149	-0.2477	0.0767	-0.2049	0.1545	-0.1633	0.0723	0.522	-0.1397	0.0309	0.045	-0.0527	0.4415	-0.0677	0.1813	79.023	79.207	55.868
2	3.2744	-0.0495	1.4333	2.4803	1.4701	7.2687	0.0266	-0.5421	-0.056	0.1805	0.1592	-0.1902	0.194	0.2294	-0.1857	0.0728	0.0476	-0.0094	0.4452	-0.0349	0.1753	72.915	77.638	63.427
3	4.2786	-0.0103	2.2413	3.1211	2.5142	7.6498	-0.0209	-0.2202	0.0687	0.217	0.0436	0.107	0.177	-0.0218	-0.0227	0.0629	0.0442	0.0088	0.3442	-0.0361	0.1655	64.621	80.388	59.14
4	1.2125	-0.3096	-1.4644	2.2926	0.0876	3.5271	0.0094	0.0273	0.0523	0.0922	0.0972	-0.1022	-0.1893	0.1621	-0.1066	0.023	0.0016	0.0172	0.3104	0.023	0.1066	62.995	74.813	28.231
5	5.6823	-6.4384	-1.4831	7.4766	0.7276	6.1741	-0.144	0.2566	-0.4574	0.2074	-0.2345	0.4974	0.0478	-0.3093	0.3785	0.1278	-0.0956	0.0528	0.3973	-0.0677	0.2414	59.347	62.726	13.736
6	5.1764	0.5029	2.1555	3.8705	0.9822	3.3042	-0.1474	0.2345	0.1109	-0.1164	-0.042	-0.0036	-0.1694	0.2186	0.1895	0.0399	0.0005	-0.0108	0.2814	0.0104	0.089	54.493	81.671	30.309
7	3.9755	-0.028	-4.947	3.0717	-0.3249	8.4579	0.2386	-0.109	0.3659	0.2436	-0.0807	0.0174	-0.5798	0.0187	-0.1579	0.0765	0.0101	-0.0446	0.3265	-0.0325	0.2182	49.101	85.09	33.393
8	1.6584	0.1282	0.3369	0.6584	-0.0285	1.4587	-0.0064	-0.1443	-0.0495	-0.0123	-0.0619	0.0059	0.1547	-0.1235	0.0683	0.0195	-0.0316	0.0028	0.3271	0.0177	0.0828	52.372	67.24	36.676
9	3.2925	0.6788	-1.1127	2.9426	0.8895	2.4884	0.017	0.0689	0.6341	0.1843	0.1123	0.026	-0.06	0.0583	-0.1294	0.0803	0.0127	-0.0371	0.3272	-0.0007	0.2066	66.623	88.925	52.18
10	4.2137	1.8466	0.7556	4.6868	-1.028	6.4082	-0.7207	-0.6837	-0.09	0.8898	-0.1722	-0.923	-0.0856	0.2821	0.8929	0.7831	0.2735	-0.2427	0.3676	0.1445	0.5945	101.295	25.154	71.841
11	7.5509	1.7092	-4.4273	12.5088	-7.1291	5.9526	-0.4147	0.1683	-0.1744	0.6506	0.8405	0.7372	0.336	-0.3713	-0.4258	0.9635	0.1917	-0.1271	0.4958	0.0916	0.4392	89.34	26.053	70.85
12	4.221	-0.6478	1.7254	8.3141	-3.9063	5.6971	-0.1259	-0.4845	-0.3215	1.2854	0.2863	0.4061	0.4888	-0.1617	-0.1604	0.9125	0.2438	0.0652	0.4729	0.0783	0.2707	88.891	30.738	75.801
13	0.9474	3.1674	-5.6328	10.7314	-19.1617	34.2838	0.1206	-0.2725	-0.248	0.4113	-1.0433	-0.5948	-0.6127	1.9243	0.9226	0.5803	0.0609	0.0023	0.6537	0.0742	0.5684	96.889	44.085	66.73
14	1.2022	-0.4795	0.4492	1.1803	-0.4204	6.3774	-0.0375	0.0944	-0.0211	-0.0542	0.0737	0.0377	0.017	-0.3806	-0.0362	0.0581	-0.0029	0.012	0.3168	0.0239	0.1725	88.456	56.084	42.384
15	1.4631	-0.0687	-0.2862	2.7588	-0.2148	1.5879	-0.199	-0.3735	0.0034	0.5311	0.2368	0.1477	-0.0243	-0.1556	-0.0378	0.2136	0.1176	0.0441	0.4328	0.0178	0.1227	83.346	57.077	63.101
16	1.4127	-0.2393	0.3505	2.4952	-0.2152	1.7921	-0.1111	-0.0256	-0.2512	0.1984	0.1705	0.3158	0.2804	-0.2997	-0.0593	0.1197	-0.0141	0.0529	0.3582	0.0981	0.2328	78.166	44.978	52.661
17	4.2318	0.3815	0.1463	13.8031	-15.6029	46.7041	-0.354	-0.5011	0.4142	1.0603	0.0683	-0.4463	0.5455	0.4244	0.2858	0.6342	0.1613	-0.4116	0.3549	0.085	0.6083	103.787	38.872	69.801
18	14.8009	-9.55	7.7567	7.4609	-7.261	9.5076	-0.5621	-1.4978	0.4315	0.9459	0.8906	-0.2744	0.3207	-0.8553	-0.3285	2.0864	-0.0104	-0.5567	0.7378	0.0761	0.4311	94.026	40.739	80.254
19	3.0612	0.5972	0.4048	2.0795	-1.3291	6.261	0.0343	-0.111	0.3476	0.3315	-0.077	0.236	-0.5123	-0.2327	0.0427	0.1414	0.0218	0.0195	0.2234	0.0454	0.181	92.152	85.663	35.745
20	4.4357	-1.7479	1.152	5.9484	-1.0954	3.9621	-0.0469	0.3859	0.3929	-0.0222	-0.1381	0.0083	-0.3963	-0.0965	0.185	0.1084	-0.018	0.0202	0.2731	0.0788	0.1482	97.947	87.495	28.153
21	5.1045	0.0321	0.2925	7.2498	-0.5964	2.5106	0.0463	0.332	0.2302	0.0703	-0.1129	-0.2846	-0.2754	0.2174	0.0666	0.0784	-0.0275	-0.0087	0.2792	0.0722	0.1305	105.666	82.037	29.876
22	1.3267	-5.5567	1.3691	94.4395	-63.285	48.093	-0.1778	-0.4439	0.1267	6.5173	0.3797	0.0609	-4.6804	0.9325	-0.2019	0.8229	-0.1682	0.228	1.3708	0.1613	0.514	99.984	72.804	45.418
23	2.6409	2.3002	-0.4786	5.1497	-1.1323	2.5149	-0.1105	0.1514	-0.3425	-0.0551	0.1155	0.0218	0.3342	-0.1795	-0.0049	0.1044	0.0067	0.0095	0.2504	0.0112	0.1605	93.849	45.471	45.197
24	3.5472	0.579	-0.568	2.0908	-0.4799	3.1813	-0.0642	-0.1816	-0.0342	0.132	-0.0046	-0.1742	0.0272	0.1745	0.0689	0.1007	0.0146	-0.0703	0.2213	0.0038	0.1698	110.692	56.159	48.786
25	6.2496	2.0085	2.2298	5.6829	0.3159	4.5067	0.1014	-0.0018	-0.2785	0.1822	-0.1676	-0.5117	0.2226	0.6253	0.0662	0.1061	0.0618	-0.0176	0.2534	0.0067	0.2249	118.053	52.242	40.001
26	0.5178	0.0744	-0.0338	1.6732	-0.3509	1.0409	-0.0194	0.0768	-0.0537	-0.0632	-0.0221	-0.0421	0.0818	0.0409	0.0414	0.0234	-0.0067	-0.0135	0.2516	0.0132	0.1006	103.512	60.425	34.774
27	18.7253	-25.8262	-5.6144	39.8681	16.1811	18.5746	1.3736	0.7304	2.2538	-1.9984	-0.2009	-3.3213	-0.4238	1.4306	-1.1727	0.5508	-0.1375	0.0675	0.5737	0.1346	0.8488	116.091	74.04	34.718
28	6.6946	-2.5174	-2.8087	8.3446	4.0587	6.6293	0.1873	1.185	-1.2239	-1.2616	-0.7006	0.9963	0.8665	-1.0863	0.5132	0.7545	-0.137	-0.2087	0.6589	-0.2265	0.6452	9.663	38.607	-7.294
29	6.8206	-5.4394	-0.4482	10.8316	-4.2284	3.5351	-0.1923	0.8892	-1.6392	-0.329	0.0582	1.9355	0.3272	-0.6519	0.1341	0.446	-0.3463	-0.1094	0.6959	-0.293	1.3161	1.037	37.162	-0.806
30	10.3981	-3.2012	1.49	7.0021	-4.2757	2.9062	-0.1364	1.6688	-2.0784	0.0547	0.353	1.5151	0.0539	-0.3056	-0.2166	0.5298	-0.3919	0.2743	0.7806	-0.3841	2.1469	1.706	28.036	1.26
31	12.596	-3.5023	2.0605	3.9633	-1.4644	3.3906	-0.9954	-0.8993	-1.0939	0.5901	0.0605	0.7463	0.604	-0.0978	0.9349	0.6724	0.1338	0.4999	0.236	0.132	0.778	27.632	12.502	11.714
32	5.3348	-1.2722	-2.4666	3.8009	0.6102	1.2454	-1.1241	-0.4513	-1.9645	1.2491	0.0234	1.5356	0.7863	0.2699	1.1008	1.4486	0.287	0.9875	0.399	0.0938	1.5047	23.209	5.293	11.958
33	7.1159	0.8103	-3.5059	5.7158	-0.098	4.3575	-1.2406	0.2361	-2.1162	0.4059	-0.1312	0.9133	1.5844	-0.6405	1.3719	0.8375	-0.1896	0.652	0.3634	-0.0766	1.602	8.235	4.234	11.069
34	6.2811	-1.9663	-4.1229	2.5203	1.2004	3.1169	-1.8875	-0.5541	-2.267	0.9365	0.4268	1.2183	1.0033	0.4085	1.4608	1.0369	0.2099	0.9375	0.2161	0.3142	1.3633	15.685	17.743	20.059
35	23.9188	-0.8217	10.9292	1.8582	-2.5568	7.6548	-1.2207	0.6024	-0.4567	-1.3178	0.7674	-0.305	0.9775	-0.7138	0.4533	1.2319	-0.4032	-0.2221	0.9514	-0.7319	1.5764	4.194	25.793	-10.441
36	16.6907	-8.6268	8.059	15.7656	-30.992	67.7733	-1.4226	-0.098	-1.5861	1.0281	1.0881	0.5521	-1.5222	-2.405	0.3345	0.9533	-0.6122	0.0421	0.7401	-0.2956	1.8781	-2.926	21.094	2.33
37	5.1712	-2.8786	-0.3048	2.8909	-0.0264	4.1218	-0.4762	0.4283	-0.2935	-0.6247	-0.3904	0.7956	0.4213	-0.6688	0.8666	0.8294	-0.1188	-0.2849	0.3364	-0.2174	0.7702	29.479	25.641	-21.907
38	9.7811	1.9944	2.2431	6.9662	3.6729	8.7932	-0.1544	0.6409	-0.7376	-1.1328	-0.0843	-0.0745	0.2315	0.1297	0.2386	0.7059	-0.1033	-0.0773	0.2249	-0.0522	0.4515	38.353	26.697	-25.958
39	3.7761	1.9574	2.2378	7.9446	3.1686	6.4966	0.0515	0.6257	-0.5864	-1.059	0.0718	-0.1676	0.6161	0.1743	-0.1232	0.8385	-0.1039	0.0043	0.4202	-0.0914	0.3428	41.952	31.862	-27.318
40	2.2495	-4.5582	-7.663	9.3556	15.7231	26.4451	0.0658	0.4616	-0.3727	-0.3198	-1.058	0.6321	-0.4854	-1.7366	0.9922	0.5853	0.0581	0.0013	0.5344	-0.0612	0.4642	33.309	44.65	-18.037
41	2.1246	0.8285	1.5724	1.2252	2.0482	6.1719	-0.0575	-0.0616	-0.0997	-0.0475	0.1008	-0.0779	0.1992	0.3231	-0.0434	0.0902	-0.0098	0.0056	0.2402	0.0295	0.1472	40.227	53.187	1.68
42	2.1849	0.8963	-0.5528	3.0404	-4.1193	7.0947	0.2219	-0.0975	-0.0308	0.0034	-0.1813	0.0136	-0.2211	0.7745	-0.0407	0.1704	-0.0367	-0.0275	0.4274	-0.011	0.1725	43.282	58.785	15.875
43	3.78	-0.4766	0.3434	5.0456	0.9072	4.5166	-0.0647	-0.1842	0.1056	-0.4033	-0.0151	0.0279	-0.2729	-0.0265	0.0799	0.1495	-0.0679	0.0105	0.2609	0.0676	0.0993	40.945	60.215	-9.345
44	1.5313	0.209	0.06	2.8072	0.5548	1.5049	-0.0994	0.0161	-0.1348	-0.3704	0.2122	-0.4036	0.0993	0.2769	-0.1129	0.1219	-0.0219	0.0675	0.3241	-0.0134	0.1895	51.803	49.97	-8.146
45	2.2922	3.6105	1.5799	7.1166	1.5528	6.3351	-0.2836	0.4008	0.4994	-1.7334	0.3231	1.1623	0.4717	-0.1594	-0.0395	1.303	0.1262	-0.4847	0.5386	-0.0828	0.5804	33.019	40.864	-28.208
46	6.3367	3.0228	-1.6158	10.5085	-2.3298	6.0354	0.273	-0.9338	-0.9639	1.4612	-0.8647	-1.1561	0.675	0.8505	0.5917	0.6389	0.0756	-0.2052	0.5	0.2354	0.5107	121.191	39.239	55.904
47	3.101	1.7296	-1.278	7.7271	1.6375	5.6731	-0.344	-0.7268	-0.7887	0.174	-0.0195	-2.0906	0.0831	0.7919	0.3636	0.3431	0.2467	-0.1127	0.5755	0.2837	0.9804	129.92	38.232	49.356
48	7.666	4.5174	1.4807	9.4085	4.9903	2.9431	-0.1583	-1.6758	-1.7809	0.2857	0.4185	-1.5774	0.3417	0.6023	-0.2601	0.496	0.3146	0.3098	0.8213	0.5139	1.6832	129.9	29.41	46.803
49	8.4472	2.8876	1.191	4.4122	0.3995	2.9231	-0.8392	0.5841	-0.8238	-0.9112	0.2351	-0.7201	0.3185	-0.0012	0.604	0.7666	-0.082	0.4091	0.1469	-0.0791	0.5974	104.406	12.928	36.15
50	8.9237	2.1669	-0.1856	1.6827	-1.2041	1.5815	-0.6558	0.0455	-1.2789	-1.0688	-0.1792	-0.9703	1.0284	-0.0358	0.835	1.029	0.0682	0.6057	0.1774	-0.0839	1.1473	109.17	5.708	36.971
51	6.056	4.8176	-2.7298	4.0413	-2.972	7.3149	-0.4432	-0.1288	-1.4704	-0.3991	-0.2843	-0.9491	0.9427	0.6418	0.7275	0.9054	0.318	0.7497	0.3304	0.1623	1.65	126.407	5.748	35.757
52	2.9404	1.4413	-0.3046	5.3266	-0.394	2.3331	-0.8072	0.1995	-1.1608	-0.9595	0.2	-1.0976	0.6607	-0.0757	0.6072	0.9957	-0.0226	0.8205	0.2307	-0.0908	1.1733	119.665	16.153	27.057
53	2.5851	1.6907	0.3339	5.6446	0.5769	1.6137	-0.8592	0.0662	-0.8242	-0.8125	0.1458	-0.9864	0.4004	-0.4357	0.7134	0.7889	-0.1238	0.5299	0.282	-0.1988	0.8596	111.431	24.003	33.592
54	5.2602	4.3072	0.6884	3.8265	1.7299	24.2064	-0.4439	-0.3007	-0.9774	0.1298	-0.093	-1.1569	1.4989	1.4729	0.537	0.9955	0.5206	-0.2271	0.6214	0.5629	1.5677	133.322	24.483	53.695
55	10.4539	10.3431	-2.857	29.2262	0.2086	1.3607	-0.2016	0.3943	-0.934	-1.2628	-0.3257	1.2047	0.2157	-0.2998	0.5272	1.3275	-0.2792	-0.0512	0.4986	-0.0817	1.1319	81.006	-12.748	46.787
56	12.66	21.6642	-2.2558	37.3652	-3.7748	0.7841	-1.4329	-0.0748	-1.7449	-2.811	0.3255	-2.789	0.5583	0.0346	1.1074	1.4465	-0.1393	0.6639	1.0892	-0.0131	1.8464	96.904	-8.543	46.431
57	2.1301	2.2153	-1.208	6.4367	-2.8176	1.7358	-0.5257	0.0637	-0.4589	-0.5173	0.1371	-0.528	0.2747	-0.1655	0.3886	0.6363	-0.0124	0.2221	0.212	-0.0372	0.4516	102.183	20.072	40.427
58	3.459	-1.091	-1.3278	2.5007	-2.0738	3.806	-0.3654	0.1557	-0.3146	-0.1065	-0.2835	-0.6393	0.351	-0.116	0.6489	0.6449	0.0272	0.3148	0.34	0.1978	0.8339	99.235	9.022	53.783
59	8.1953	4.0128	-2.4185	4.6834	-2.7975	3.2427	-0.3147	-0.3992	-0.7278	0.3286	-0.3167	-0.7029	0.5121	0.2529	0.6315	0.6359	0.0525	0.2099	0.2285	0.0968	0.5586	97.525	7.612	59.784
60	1.6468	1.0377	-0.291	5.7364	-1.0404	2.5214	-0.4852	0.0907	-0.3371	-0.5819	0.2452	0.4499	0.4834	-0.651	0.24	0.5985	-0.105	0.1585	0.3913	-0.0636	0.4703	85.144	12.653	47.358
61	5.4437	-1.1265	-0.1975	15.5586	-0.5319	0.1233	-0.6397	0.2633	-0.3255	-1.3594	0.3926	-0.5373	0.2367	-0.1916	0.2472	1.2396	-0.3126	0.3778	0.4757	-0.292	0.6084	91.675	10.009	35.684
62	13.1439	-15.5067	-1.7932	20.0596	3.278	3.6677	-0.0471	-1.7769	-0.5085	-0.4736	1.1689	0.3612	0.5995	0.4379	-1.1218	1.5127	0.2355	-0.0391	1.1064	-0.123	0.6569	96.455	-18.807	48.51
63	65.8238	32.8606	-1.0235	121.4023	8.6358	32.6254	-0.9539	-3.7515	-5.2343	-0.7913	-0.2658	0.1357	0.9992	-2.4695	1.2197	1.1071	-0.1918	0.4601	0.7764	0.2963	1.0998	83.801	-7.959	55.936
64	4.5001	-1.2828	-3.0441	7.9455	-6.5727	9.9194	-0.3598	-0.5312	-0.9832	2.0245	-0.1612	-0.1976	-0.9303	0.7746	0.521	1.7858	0.2402	-0.3217	0.627	0.0435	1.702	52.794	-11.363	1.984
65	36.1728	27.973	-1.767	21.7181	-2.5104	20.3886	1.5274	0.0376	0.1128	1.189	0.005	0.185	0.9143	-0.876	-1.5324	0.9467	0.1295	0.2859	0.6142	0.0254	0.6077	42.304	-12.356	-0.774
66	4.3978	-5.4304	1.4381	14.9788	2.4989	2.7229	0.0613	0.1098	-0.5217	0.2291	-0.1641	0.7835	0.3147	0.0587	0.1028	0.7884	0.0493	0.5958	0.2471	0.0991	1.0064	30.879	4.771	3.704
67	4.1083	-4.728	-4.8173	6.3452	4.6067	7.1093	-0.5097	-0.1401	-0.5376	0.416	0.0716	0.5728	0.2518	0.1917	0.4381	0.7058	0.0548	0.2027	0.2122	0.0717	0.5429	28.48	25.739	8.108
68	2.7762	-1.4425	-0.1517	5.4485	1.745	2.3337	-0.5073	0.1657	-0.7677	-0.1738	-0.2234	0.5755	0.4874	0.2036	0.7306	0.6143	0.0495	0.3403	0.2407	0.0408	0.6457	40.139	10.269	-7.39
69	3.6932	-1.1704	-0.3004	6.0535	0.2448	3.198	-0.9977	-0.8021	-0.516	0.8364	0.3334	-0.2787	0.8721	1.0697	0.6643	0.7701	0.3744	0.2784	0.5471	0.3179	0.5262	46.92	14.343	8.298
70	7.139	0.0975	-1.6914	11.9725	0.4586	7.3962	-0.2441	-0.3717	-1.2721	0.7414	-0.4771	0.4237	-0.3668	0.6174	0.7211	0.9732	0.1786	0.511	0.3572	0.3771	0.8201	38.362	2.588	10.834
71	29.6035	12.6264	0.2123	13.6199	-3.5536	1.6496	-0.7339	4.0627	-0.3525	0.3628	0.8702	-0.164	-0.2341	0.3826	-0.1363	1.7215	-0.1643	0.0901	1.4355	0.2827	0.6904	35.869	-20.195	0.026
72	12.6221	7.3973	7.8063	17.815	-9.6152	20.1328	-0.6527	0.6032	-2.1504	-0.5977	0.569	-2.952	0.1897	-0.0908	0.0837	1.3396	0.0933	0.2842	0.5385	0.1237	1.3141	46.799	-9.566	-7.033
73	2.1558	-0.5405	0.4272	1.9053	0.1627	6.6652	0.1163	0.0191	0.2725	-0.1983	0.0478	-0.1298	-0.5921	0.2137	-0.164	0.1205	-0.032	0.0336	0.2317	-0.0015	0.1813	37.516	85.451	14.482
74	2.4705	0.2069	0.2065	5.3955	0.2426	3.4974	0.0751	-0.197	0.0752	-0.1194	-0.0735	0.1174	-0.2776	-0.1573	-0.0017	0.0526	0.0391	0.0191	0.3063	0.0079	0.1295	27.149	82.58	18.814
75	2.3323	-1.2194	-0.5781	10.4791	1.8079	4.2113	-0.1238	-0.0706	0.0077	-0.1438	0.1822	-0.0349	-0.0669	0.067	-0.0583	0.0521	-0.0308	0.0027	0.2591	0.0206	0.1196	32.725	54.624	2.936
76	8.4451	-0.4316	2.7209	3.1227	0.528	5.4419	0.0164	-0.4419	-0.5697	0.0241	0.1323	0.1059	0.3818	-0.0337	-0.1488	0.2749	0.0472	0.0057	0.2248	0.0792	0.2817	39.668	37.528	3.404
77	3.238	-0.1955	0.7162	3.2686	1.2533	4.5853	-0.0362	0.1832	-0.1128	-0.2756	-0.0298	0.1455	-0.0246	-0.081	0.0659	0.0703	-0.0147	-0.0634	0.2091	0.0415	0.1444	22.25	54.832	-0.458
78	6.2269	-0.3573	0.7009	2.3238	1.1677	5.4583	0.0108	0.2018	0.0567	-0.35	-0.0779	0.2578	-0.6706	-1.0033	0.0672	0.2263	0.1348	-0.0403	0.5075	0.067	0.3143	11.127	58.752	4.391
79	0.8807	0.0233	0.2988	1.4338	0.5326	2.2162	-0.0394	-0.2041	-0.1187	0.0952	0.0139	0.0989	0.1692	-0.026	0.0254	0.0581	-0.0149	-0.0081	0.2535	0.0729	0.1229	25.809	52.326	16.294
80	6.9308	-0.6499	1.095	3.1587	-1.6808	1.922	-0.0103	0.2405	0.2269	-0.2891	-0.0315	-0.0042	-0.214	-0.2287	0.0419	0.2003	0.0324	-0.0293	0.2847	0.0066	0.1111	25.656	83.375	5.431
81	42.9255	14.5892	-24.8302	68.9652	12.1952	37.4567	2.271	-0.3516	3.6731	1.1002	-1.3291	2.3003	-1.9932	-1.65	-0.9418	0.5451	0.2017	0.1772	0.5139	-0.0745	0.7468	13.41	72.698	14.866
82	2.381	-0.3049	-1.4655	5.0107	0.9778	4.0807	0.0384	0.1292	0.065	0.0919	0.0833	0.2561	0.0041	-0.3839	-0.1216	0.0463	-0.0441	-0.0734	0.3822	0.0904	0.1648	50.848	80.486	-6.291
83	3.7126	-0.1064	1.4092	2.5769	-1.1372	4.7801	0.0195	0.257	0.0481	-0.3038	-0.0314	-0.0041	0.1858	0.1344	0.0119	0.0634	-0.0285	0.0097	0.37	0.0825	0.132	61.822	80.253	-11.315
84	2.5089	-0.7099	0.3603	5.0526	-2.405	5.1708	-0.0384	-0.0296	0.0921	-0.148	0.1419	0.072	-0.2005	-0.2595	-0.1034	0.0282	-0.0022	0.0197	0.2959	0.0176	0.1129	66.77	75.536	20.605
85	4.9813	5.1244	0.8292	6.8043	1.1648	2.1593	0.0042	-0.0071	-0.3152	-0.0967	-0.0726	-0.654	0.1214	0.3102	0.0684	0.1139	0.0251	0.0438	0.3463	0.1182	0.2281	69.625	60.837	35.568
86	13.8085	16.0869	-5.6613	22.1794	-10.5834	6.9857	1.0072	-0.8983	-0.3411	1.9309	-1.029	-0.3522	-1.1893	0.307	0.0219	0.7154	0.0746	-0.1342	0.5815	0.047	0.1825	77.901	77.295	32.507
87	1.5387	-0.308	-0.3955	2.001	-0.1207	4.4378	0.0824	0.0046	0.1147	-0.0776	-0.0781	0.0432	-0.2551	-0.0697	-0.0043	0.046	-0.0379	-0.035	0.2691	0.0574	0.1102	76.408	83.642	17.467
88	4.5829	0.7868	-1.7588	3.0644	0.5658	7.6294	0.2609	-0.0238	0.7013	-0.5782	0.0707	-0.6045	-0.6306	0.2318	-0.3316	0.2446	-0.0542	0.1112	0.3756	0.0698	0.3718	85.02	84.13	15.157
89	1.1133	-0.2817	0.2792	0.9037	-0.3922	1.1798	-0.0233	0.1192	0.0547	0.017	-0.0379	-0.0287	0.0164	0.0821	0.0612	0.0019	-0.0146	-0.0019	0.3238	0.0289	0.0909	72.841	72.685	9.015
90	10.4556	-8.1576	3.611	6.6573	-0.7857	17.1894	0.7972	0.4556	1.1316	-0.8422	-0.4004	-1.0966	-1.0756	0.3893	-0.3968	0.4996	-0.026	0.206	0.6601	0.2426	0.6187	77.226	83.696	-3.451

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	6 - 41
2	X-RAY DIFFRACTION	2	A	42 - 63
3	X-RAY DIFFRACTION	3	A	64 - 98
4	X-RAY DIFFRACTION	4	A	99 - 124
5	X-RAY DIFFRACTION	5	A	125 - 140
6	X-RAY DIFFRACTION	6	A	141 - 161
7	X-RAY DIFFRACTION	7	A	162 - 189
8	X-RAY DIFFRACTION	8	A	190 - 287
9	X-RAY DIFFRACTION	9	A	288 - 319
10	X-RAY DIFFRACTION	10	B	5 - 53
11	X-RAY DIFFRACTION	11	B	54 - 65
12	X-RAY DIFFRACTION	12	B	66 - 95
13	X-RAY DIFFRACTION	13	B	96 - 103
14	X-RAY DIFFRACTION	14	B	104 - 143
15	X-RAY DIFFRACTION	15	B	144 - 209
16	X-RAY DIFFRACTION	16	B	210 - 289
17	X-RAY DIFFRACTION	17	B	290 - 297
18	X-RAY DIFFRACTION	18	B	298 - 319
19	X-RAY DIFFRACTION	19	C	5 - 41
20	X-RAY DIFFRACTION	20	C	42 - 63
21	X-RAY DIFFRACTION	21	C	64 - 96
22	X-RAY DIFFRACTION	22	C	97 - 102
23	X-RAY DIFFRACTION	23	C	103 - 138
24	X-RAY DIFFRACTION	24	C	139 - 185
25	X-RAY DIFFRACTION	25	C	186 - 199
26	X-RAY DIFFRACTION	26	C	200 - 312
27	X-RAY DIFFRACTION	27	C	313 - 319
28	X-RAY DIFFRACTION	28	D	8 - 44
29	X-RAY DIFFRACTION	29	D	45 - 84
30	X-RAY DIFFRACTION	30	D	85 - 102
31	X-RAY DIFFRACTION	31	D	103 - 129
32	X-RAY DIFFRACTION	32	D	130 - 162
33	X-RAY DIFFRACTION	33	D	163 - 192
34	X-RAY DIFFRACTION	34	D	193 - 285
35	X-RAY DIFFRACTION	35	D	286 - 307
36	X-RAY DIFFRACTION	36	D	308 - 319
37	X-RAY DIFFRACTION	37	E	6 - 48
38	X-RAY DIFFRACTION	38	E	49 - 65
39	X-RAY DIFFRACTION	39	E	66 - 95
40	X-RAY DIFFRACTION	40	E	96 - 103
41	X-RAY DIFFRACTION	41	E	104 - 127
42	X-RAY DIFFRACTION	42	E	128 - 139
43	X-RAY DIFFRACTION	43	E	140 - 169
44	X-RAY DIFFRACTION	44	E	170 - 287
45	X-RAY DIFFRACTION	45	E	288 - 319
46	X-RAY DIFFRACTION	46	F	8 - 44
47	X-RAY DIFFRACTION	47	F	45 - 84
48	X-RAY DIFFRACTION	48	F	85 - 102
49	X-RAY DIFFRACTION	49	F	103 - 129
50	X-RAY DIFFRACTION	50	F	130 - 166
51	X-RAY DIFFRACTION	51	F	167 - 194
52	X-RAY DIFFRACTION	52	F	195 - 249
53	X-RAY DIFFRACTION	53	F	250 - 294
54	X-RAY DIFFRACTION	54	F	295 - 319
55	X-RAY DIFFRACTION	55	G	78 - 94
56	X-RAY DIFFRACTION	56	G	95 - 102
57	X-RAY DIFFRACTION	57	G	103 - 140
58	X-RAY DIFFRACTION	58	G	141 - 162
59	X-RAY DIFFRACTION	59	G	163 - 186
60	X-RAY DIFFRACTION	60	G	187 - 271
61	X-RAY DIFFRACTION	61	G	272 - 287
62	X-RAY DIFFRACTION	62	G	288 - 313
63	X-RAY DIFFRACTION	63	G	314 - 319
64	X-RAY DIFFRACTION	64	H	78 - 92
65	X-RAY DIFFRACTION	65	H	93 - 98
66	X-RAY DIFFRACTION	66	H	99 - 116
67	X-RAY DIFFRACTION	67	H	117 - 143
68	X-RAY DIFFRACTION	68	H	144 - 231
69	X-RAY DIFFRACTION	69	H	232 - 278
70	X-RAY DIFFRACTION	70	H	279 - 287
71	X-RAY DIFFRACTION	71	H	288 - 309
72	X-RAY DIFFRACTION	72	H	310 - 319
73	X-RAY DIFFRACTION	73	I	5 - 43
74	X-RAY DIFFRACTION	74	I	44 - 101
75	X-RAY DIFFRACTION	75	I	102 - 122
76	X-RAY DIFFRACTION	76	I	123 - 140
77	X-RAY DIFFRACTION	77	I	141 - 171
78	X-RAY DIFFRACTION	78	I	172 - 190
79	X-RAY DIFFRACTION	79	I	191 - 287
80	X-RAY DIFFRACTION	80	I	288 - 313
81	X-RAY DIFFRACTION	81	I	314 - 319
82	X-RAY DIFFRACTION	82	J	5 - 41
83	X-RAY DIFFRACTION	83	J	42 - 98
84	X-RAY DIFFRACTION	84	J	99 - 123
85	X-RAY DIFFRACTION	85	J	124 - 138
86	X-RAY DIFFRACTION	86	J	139 - 144
87	X-RAY DIFFRACTION	87	J	145 - 176
88	X-RAY DIFFRACTION	88	J	177 - 196
89	X-RAY DIFFRACTION	89	J	197 - 314
90	X-RAY DIFFRACTION	90	J	315 - 319