PDB-5v7g: Crystal structure of NADPH-dependent glyoxylate/hydroxypyruvate r...

ID or keywords:

Entry

Database: PDB / ID: 5v7g

Title

Crystal structure of NADPH-dependent glyoxylate/hydroxypyruvate reductase SMc04462 (SmGhrB) from Sinorhizobium meliloti in complex with NADPH and oxalate

Components

NADPH-dependent glyoxylate/hydroxypyruvate reductase

Keywords

OXIDOREDUCTASE / NADPH-dependent glyoxylate/hydroxypyruvate reductase / NADP / NYSGRC / Sinorhizobium meliloti / Structural Genomics / PSI-Biology / New York Structural Genomics Research Consortium

Function / homology

Function and homology information

hydroxypyruvate reductase [NAD(P)H] activity / glyoxylate reductase (NADPH) activity / NAD binding / metal ion binding / cytosol
Similarity search - Function

Biological species

Rhizobium meliloti (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

Shabalin, I.G. / Mason, D.V. / Handing, K.B. / Kutner, J. / Matelska, D. / Cooper, D.R. / Bonanno, J. / Almo, S.C. / Minor, W. / New York Structural Genomics Research Consortium (NYSGRC)

Funding support

United States, 3items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM094662	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM117080	United States
National Institutes of Health/National Human Genome Research Institute (NIH/NHGRI)	HG008424	United States

Citation

Journal: Biochemistry / Year: 2018
Title: Structural, Biochemical, and Evolutionary Characterizations of Glyoxylate/Hydroxypyruvate Reductases Show Their Division into Two Distinct Subfamilies.
Authors: Kutner, J. / Shabalin, I.G. / Matelska, D. / Handing, K.B. / Gasiorowska, O. / Sroka, P. / Gorna, M.W. / Ginalski, K. / Wozniak, K. / Minor, W.

History

Deposition	Mar 20, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 29, 2017	Provider: repository / Type: Initial release
Revision 1.1	Sep 13, 2017	Group: Author supporting evidence / Refinement description / Category: pdbx_audit_support / software / Item: _pdbx_audit_support.funding_organization
Revision 1.2	May 16, 2018	Group: Data collection / Database references / Structure summary Category: citation / citation_author / entity Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _entity.pdbx_ec
Revision 1.3	Nov 27, 2019	Group: Author supporting evidence / Category: pdbx_audit_support
Revision 1.4	Oct 4, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...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 ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _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_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5v7g.cif.gz	524.9 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5v7g_validation.pdf.gz	1.5 MB	Display	wwPDB validaton report
Full document	5v7g_full_validation.pdf.gz	1.5 MB	Display
Data in XML	5v7g_validation.xml.gz	64.2 KB	Display
Data in CIF	5v7g_validation.cif.gz	98.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/v7/5v7g ftp://data.pdbj.org/pub/pdb/validation_reports/v7/5v7g	HTTPS FTP

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Related structure data

Related structure data	4weqC 4z0pC 5j23SC 5unnC 5uogC 5v6qC 5v72C 5v7nC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5v6q-1 5v7n-2 5v6q-2 5v7n-1 4lcj-1 2q50-2 2h1s-2 4ebf-1 3baz-1 6bii-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: NYSGRC-012132

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#34 - Oct 2002 Dihydrofolate Reductase similarity (1) #57 - Sep 2004 Catalase similarity (1)

Deposited unit

A: NADPH-dependent glyoxylate/hydroxypyruvate reductase

B: NADPH-dependent glyoxylate/hydroxypyruvate reductase

C: NADPH-dependent glyoxylate/hydroxypyruvate reductase

D: NADPH-dependent glyoxylate/hydroxypyruvate reductase

hetero molecules

141 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: NADPH-dependent glyoxylate/hydroxypyruvate reductase

B: NADPH-dependent glyoxylate/hydroxypyruvate reductase

hetero molecules

defined by author&software
Evidence: homology, gel filtration
70.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: NADPH-dependent glyoxylate/hydroxypyruvate reductase

D: NADPH-dependent glyoxylate/hydroxypyruvate reductase

hetero molecules

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

Unit cell

Length a, b, c (Å)	178.209, 178.209, 133.799
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	146
Space group name H-M	H3

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	B
2	4	C
1	5	B
2	5	D
1	6	C
2	6	D

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: ARG / Beg label comp-ID: ARG / End auth comp-ID: ALA / End label comp-ID: ALA / Refine code: _ / Auth seq-ID: 3 - 319 / Label seq-ID: 4 - 320

Dom-ID	Ens-ID	Auth asym-ID	Label asym-ID
1	1	A	A
2	1	B	B
1	2	A	A
2	2	C	C
1	3	A	A
2	3	D	D
1	4	B	B
2	4	C	C
1	5	B	B
2	5	D	D
1	6	C	C
2	6	D	D

NCS ensembles :

ID
1
2
3
4
5
6

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Protein , 1 types, 4 molecules ABCD

#1: Protein	NADPH-dependent glyoxylate/hydroxypyruvate reductase / 2-hydroxyacid dehydrogenase Mass: 34358.496 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rhizobium meliloti (strain 1021) (bacteria) Strain: 1021 / Gene: SMc04462 / Plasmid: pSGC-His / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) RIL / References: UniProt: Q92LZ4, hydroxypyruvate reductase

#1: Protein

NADPH-dependent glyoxylate/hydroxypyruvate reductase / 2-hydroxyacid dehydrogenase

Mass: 34358.496 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Rhizobium meliloti (strain 1021) (bacteria)
Strain: 1021 / Gene: SMc04462 / Plasmid: pSGC-His / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) RIL / References: UniProt: Q92LZ4, hydroxypyruvate reductase

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Non-polymers , 6 types, 1821 molecules

#2: Chemical	ChemComp-OXL / OXALATE ION Mass: 88.019 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂O₄
#3: Chemical	ChemComp-NDP / NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE Mass: 745.421 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₁H₃₀N₇O₁₇P₃
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#6: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1802 / 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: 2.98 Å³/Da / Density % sol: 58.66 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.2 uL 13 mg/mL protein in 20 mM HEPES, pH 7.5, 150 mM sodium chloride, 10% glycerol, 0.1% sodium azide, 0.5 mM TCEP, 5 mM NADPH, 50 mM oxalic acid, pH 7.0 + 0.2 uL TOP96 condition #41 (0.1 ...Details: 0.2 uL 13 mg/mL protein in 20 mM HEPES, pH 7.5, 150 mM sodium chloride, 10% glycerol, 0.1% sodium azide, 0.5 mM TCEP, 5 mM NADPH, 50 mM oxalic acid, pH 7.0 + 0.2 uL TOP96 condition #41 (0.1 M sodium cacodylate, pH 6.5, 18% w/v PEG8000, 0.2 M sodium acetate), equilibrated against 1.5 M sodium chloride in a 96-well, 3-drop crystallization plate (Swissci), incubated with 1/20 v/v 1 mg/mL rTEV at 289 K for 3 hours prior to crystallization

Crystal

Density Matthews: 2.98 Å³/Da / Density % sol: 58.66 %

Crystal grow

Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 0.2 uL 13 mg/mL protein in 20 mM HEPES, pH 7.5, 150 mM sodium chloride, 10% glycerol, 0.1% sodium azide, 0.5 mM TCEP, 5 mM NADPH, 50 mM oxalic acid, pH 7.0 + 0.2 uL TOP96 condition #41 (0.1 ...

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-G / Wavelength: 0.97856 Å

Detector

Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Oct 16, 2015 / Details: Beryllium Lenses

Radiation

Monochromator: diamond(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97856 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.301
1	1	K, H, -L	2	0.699

Reflection

Resolution: 1.75→50 Å / Num. obs: 157652 / % possible obs: 98.8 % / Observed criterion σ(I): -3 / Redundancy: 4.5 % / B_iso Wilson estimate: 26.4 Å² / R_merge(I) obs: 0.081 / R_pim(I) all: 0.043 / R_rim(I) all: 0.092 / R_sym value: 0.081 / Χ²: 1.526 / Net I/av σ(I): 17.9 / Net I/σ(I): 7.9

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique all	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	R_sym value	Χ²	% possible all
1.75-1.78	4.3	0.667	2.1	7958	7958	0.783	0.359	0.76	0.667	0.844	99.7
1.78-1.81	4.6	0.58				0.843	0.302	0.656		0.866	100
1.81-1.85	4.6	0.492				0.879	0.255	0.555		0.904	99.9
1.85-1.89	4.6	0.408				0.896	0.211	0.461		0.989	99.9
1.89-1.93	4.6	0.349				0.916	0.181	0.394		1.258	99.9
1.93-1.97	4.6	0.285				0.952	0.148	0.322		1.213	100
1.97-2.02	4.7	0.233				0.963	0.121	0.263		1.211	99.9
2.02-2.07	4.6	0.209				0.971	0.109	0.236		1.48	99.9
2.07-2.14	4.7	0.173				0.978	0.09	0.196		1.529	100
2.14-2.2	4.7	0.15				0.982	0.078	0.169		1.695	100
2.2-2.28	4.7	0.152				0.981	0.079	0.172		1.999	100
2.28-2.38	4.8	0.128				0.985	0.067	0.145		1.742	100
2.38-2.48	4.7	0.119				0.987	0.062	0.134		1.873	100
2.48-2.61	4.7	0.107				0.988	0.056	0.121		2.057	100
2.61-2.78	4.6	0.098				0.99	0.052	0.111		1.961	99.8
2.78-2.99	4.5	0.084				0.992	0.045	0.096		2.023	99.6
2.99-3.29	4.4	0.071				0.994	0.038	0.081		1.923	98.7
3.29-3.77	4.1	0.06				0.996	0.033	0.069		1.742	95.9
3.77-4.75	4	0.05				0.997	0.027	0.057		1.606	92.2
4.75-50	4	0.047				0.996	0.026	0.054		1.632	91.2

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Processing

Software

Name	Version	Classification
MD2		data collection
HKL-3000		data reduction
HKL-3000		data scaling
MOLREP		phasing
REFMAC	5.8.0158	refinement
PDB_EXTRACT	3.22	data extraction
DENZO		data reduction
SCALEPACK		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 5J23

5j23

Resolution: 1.75→37.07 Å / Cor.coef. F_o:F_c: 0.978 / Cor.coef. F_o:F_c free: 0.969 / SU B: 2.396 / SU ML: 0.046 / SU R Cruickshank DPI: 0.0189 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.019 / ESU R Free: 0.019 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1801	7896	5 %	RANDOM
R_work	0.1498	-	-	-
obs	0.1514	149734	98.81 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso max: 127.32 Å² / B_iso mean: 31.43 Å² / B_iso min: 9.67 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-4.97 Å²	-0 Å²	-0 Å²
2-	-	-4.97 Å²	-0 Å²
3-	-	-	9.95 Å²

Refinement step

Cycle: final / Resolution: 1.75→37.07 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9429	0	242	1804	11475
B_iso mean	-	-	26.77	41.02	-
Num. residues	-	-	-	-	1268

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.019	9888
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	9549
X-RAY DIFFRACTION	r_angle_refined_deg	1.46	2.008	13506
X-RAY DIFFRACTION	r_angle_other_deg	0.969	3	21921
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.788	5	1266
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.061	22.452	363
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.592	15	1499
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.012	15	97
X-RAY DIFFRACTION	r_chiral_restr	0.079	0.2	1644
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	10856
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1973

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	19626	0.04
1	2	B	19626	0.04
2	1	A	19708	0.03
2	2	C	19708	0.03
3	1	A	19628	0.04
3	2	D	19628	0.04
4	1	B	19698	0.04
4	2	C	19698	0.04
5	1	B	19838	0.03
5	2	D	19838	0.03
6	1	C	19690	0.04
6	2	D	19690	0.04

LS refinement shell

Resolution: 1.751→1.796 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.244	548	-
R_work	0.176	11200	-
all	-	11748	-
obs	-	-	99.63 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	3.4026	1.2608	-0.3075	4.8871	0.359	4.3236	0.0266	-0.0168	-0.1888	-0.0914	-0.019	-0.2249	0.1448	0.2286	-0.0075	0.1148	0.0381	-0.0748	0.1222	0.004	0.1459	66.018	15.325	20.828
2	3.2244	-0.3757	-2.2256	2.4893	0.0407	2.2631	0.0271	0.0929	-0.1852	-0.3603	0.0267	-0.3659	0.1787	0.3589	-0.0538	0.2	0.0505	-0.0687	0.2834	-0.0944	0.2485	68.294	15.069	8.461
3	0.4656	0.3573	0.1747	1.4991	0.4429	0.4728	0.0523	0.0443	0.002	-0.128	-0.003	0.0298	-0.0827	-0.0456	-0.0494	0.0945	0.005	-0.0069	0.0959	-0.0032	0.0751	61.165	43.815	19.295
4	8.1206	-1.3113	-5.9702	3.3819	6.2513	15.3797	0.1783	-0.1236	0.507	-0.0253	-0.3067	0.5275	-0.3602	-1.1204	0.1285	0.3442	0.0578	0.0567	0.3243	0.0432	0.4247	42.908	44.773	9.471
5	0.5609	0.261	0.0746	1.2962	0.0811	0.5367	0.0154	0.1044	0.018	-0.2381	0.0159	0.0227	-0.0766	0.0007	-0.0314	0.124	0.0141	-0.0217	0.1117	-0.0126	0.0603	61.348	40.323	11.851
6	2.4477	-1.2644	0.1205	4.7096	0.0802	2.266	0.049	0.0125	0.1674	0.0086	0.0043	-0.1882	-0.1606	0.1665	-0.0533	0.1272	-0.0305	0.0647	0.1491	-0.0039	0.165	67.764	84.06	32.631
7	1.9194	-0.0963	0.6584	0.6254	-0.1382	1.426	0.0384	-0.0647	0.0846	0.1266	0.0079	-0.3838	0.0089	0.4813	-0.0464	0.1909	-0.0409	0.0346	0.2892	-0.0927	0.3319	71.58	83.795	45.25
8	0.481	-0.5567	-0.2714	1.5781	0.5657	0.4958	0.0438	-0.0707	0.0451	0.0887	0.0161	0.0346	0.0454	-0.0408	-0.0598	0.0872	-0.0101	0.0099	0.1112	-0.0094	0.0695	62.046	54.116	34.895
9	1.4799	0.1722	-0.5385	3.6701	0.8772	1.0833	0.0249	-0.1573	0.0454	0.2562	-0.0209	0.3724	0.0198	-0.2802	-0.004	0.1872	0.0104	0.0445	0.2361	0.0136	0.1161	52.066	52.185	47.493
10	0.56	-0.2792	-0.2445	1.6468	0.2673	0.4514	-0.0019	-0.1572	0.0433	0.212	0.0791	-0.1221	0.0483	0.0517	-0.0773	0.1147	-0.0195	0.0105	0.1273	-0.0308	0.076	64.682	60.909	42.06
11	5.3088	-2.8259	3.0382	6.3231	-2.5554	6.2174	0.0109	-0.1146	-0.0857	0.0858	0.0655	0.3303	0.0185	-0.2805	-0.0763	0.0555	-0.0437	0.0479	0.1223	0.033	0.1149	-18.723	37.803	42.817
12	2.5478	0.1437	0.4378	2.5426	0.0916	2.9512	0.0361	0.1467	-0.115	-0.1143	0.0175	0.3312	0.2358	-0.4248	-0.0537	0.0801	-0.0202	0.0106	0.1214	0.0664	0.1572	-21.376	37.358	38.614
13	1.0577	-0.7602	0.3431	1.1317	-0.4727	0.4998	0.0626	0.1273	-0.0157	-0.0504	0.0018	0.0521	0.0164	0.0463	-0.0644	0.0483	-0.0055	0.0043	0.0516	0.0043	0.0464	4.49	28.3	41.345
14	3.1113	-0.9192	0.3873	2.1948	-0.8088	1.8633	0.0199	0.2381	0.2879	-0.0596	-0.0471	-0.2346	-0.2374	0.2652	0.0271	0.108	-0.0057	0.0301	0.1316	0.0293	0.0844	16.867	34.078	31.408
15	0.9562	-0.3863	0.1389	0.9597	-0.3184	0.6249	0.0575	0.1746	-0.046	-0.1127	-0.0205	0.032	0.0832	0.0397	-0.037	0.0511	-0.0062	-0.0045	0.0788	0.0134	0.0408	1.539	29.098	35.665
16	4.7402	-0.0831	-0.6962	1.7558	-0.3722	2.447	0.0258	-0.08	-0.2702	0.0371	0.0426	-0.0669	0.2785	0.0575	-0.0685	0.1419	0.0082	-0.0484	0.0649	-0.055	0.1418	38.805	1.928	55.662
17	1.7975	0.8272	-0.2667	3.1193	-0.3046	1.2174	-0.0235	-0.1957	-0.4071	0.2018	0.0366	0.1842	0.3657	-0.1529	-0.013	0.2291	-0.0053	-0.0482	0.1584	-0.0066	0.2185	35.361	-2.755	66.514
18	1.5546	-0.2488	0.5712	0.2306	-0.0359	0.4574	0.0704	-0.1091	-0.1247	0.0945	0.0361	-0.0302	0.0464	-0.0269	-0.1066	0.0784	-0.0112	-0.0217	0.0359	-0.0009	0.061	18.555	17.973	59.454
19	0.5211	-0.3585	0.6037	0.8285	0.089	3.7035	-0.0585	-0.0654	0.2474	0.134	0.0511	-0.1715	-0.3685	0.1557	0.0074	0.1678	-0.0122	-0.0074	0.1264	-0.042	0.1762	18.956	35.404	66.298
20	1.7688	-0.4132	0.3417	0.5244	0.0741	0.4683	-0.0121	-0.239	-0.1101	0.1399	0.0577	0.0233	0.0291	-0.0777	-0.0456	0.1036	0.0025	-0.0264	0.0561	0.0102	0.0624	20.182	17.201	65.251

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 31
2	X-RAY DIFFRACTION	2	A	32 - 61
3	X-RAY DIFFRACTION	3	A	62 - 172
4	X-RAY DIFFRACTION	4	A	173 - 180
5	X-RAY DIFFRACTION	5	A	181 - 319
6	X-RAY DIFFRACTION	6	B	3 - 26
7	X-RAY DIFFRACTION	7	B	27 - 66
8	X-RAY DIFFRACTION	8	B	67 - 170
9	X-RAY DIFFRACTION	9	B	171 - 207
10	X-RAY DIFFRACTION	10	B	208 - 319
11	X-RAY DIFFRACTION	11	C	3 - 15
12	X-RAY DIFFRACTION	12	C	16 - 52
13	X-RAY DIFFRACTION	13	C	53 - 165
14	X-RAY DIFFRACTION	14	C	166 - 207
15	X-RAY DIFFRACTION	15	C	208 - 319
16	X-RAY DIFFRACTION	16	D	3 - 27
17	X-RAY DIFFRACTION	17	D	28 - 53
18	X-RAY DIFFRACTION	18	D	54 - 158
19	X-RAY DIFFRACTION	19	D	159 - 194
20	X-RAY DIFFRACTION	20	D	195 - 319

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