PDB-4xk2: Crystal structure of aldo-keto reductase from Polaromonas sp. JS666

ID or keywords:

Entry

Database: PDB / ID: 4xk2

Title

Crystal structure of aldo-keto reductase from Polaromonas sp. JS666

Components

Aldo/keto reductase

Keywords

OXIDOREDUCTASE / aldo-keto reductase / PSI-Biology / New York Structural Genomics Research Consortium / NYSGRC

Function / homology

Function and homology information

oxidoreductase activity
Similarity search - Function

Biological species

Polaromonas sp. JS666 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Gasiorowska, O.A. / Handing, K.B. / Shabalin, I.G. / Sroka, P. / Hillerich, B.S. / Bonanno, J. / Seidel, R. / Almo, S.C. / Minor, W. / New York Structural Genomics Research Consortium (NYSGRC)

Funding support

United States, 1items

Citation

Journal: to be published
Title: Crystal structure of aldo-keto reductase from Polaromonas sp. JS666
Authors: Gasiorowska, O.A. / Handing, K.B. / Shabalin, I.G. / Sroka, P. / Minor, W.

History

Deposition	Jan 9, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 21, 2015	Provider: repository / Type: Initial release
Revision 1.1	Sep 20, 2017	Group: Advisory / Author supporting evidence ...Advisory / Author supporting evidence / Derived calculations / Refinement description / Source and taxonomy / Structure summary Category: entity_src_gen / pdbx_audit_support ...entity_src_gen / pdbx_audit_support / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list / pdbx_validate_close_contact / software / struct_keywords Item: _entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization ..._entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_assembly_prop.type / _pdbx_struct_assembly_prop.value / _pdbx_struct_oper_list.symmetry_operation / _struct_keywords.text
Revision 1.2	Jan 1, 2020	Group: Author supporting evidence / Category: pdbx_audit_support Item: _pdbx_audit_support.funding_organization / _pdbx_audit_support.grant_number
Revision 1.3	Apr 13, 2022	Group: Database references / Derived calculations / Structure summary Category: audit_author / citation_author ...audit_author / citation_author / database_2 / pdbx_struct_conn_angle / struct_conn Item: _audit_author.identifier_ORCID / _citation_author.identifier_ORCID ..._audit_author.identifier_ORCID / _citation_author.identifier_ORCID / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _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_symmetry
Revision 1.4	Sep 27, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

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Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xk/4xk2 ftp://data.pdbj.org/pub/pdb/validation_reports/xk/4xk2	HTTPS FTP

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Related structure data

Related structure data	4jtdS S: Starting model for refinement
Similar structure data	5c0q-d 2z0i-2 5x0m-d 2zfa-1 6wvv-2 5w1x-3 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-014260

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#92 - Aug 2007 Anabolic Steroids similarity (6)

Deposited unit

A: Aldo/keto reductase

B: Aldo/keto reductase

C: Aldo/keto reductase

hetero molecules

112 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Aldo/keto reductase

C: Aldo/keto reductase

hetero molecules

A: Aldo/keto reductase

C: Aldo/keto reductase

hetero molecules

A: Aldo/keto reductase

C: Aldo/keto reductase

hetero molecules

A: Aldo/keto reductase

C: Aldo/keto reductase

hetero molecules

defined by author&software
300 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Aldo/keto reductase

hetero molecules

x 8

defined by author&software
300 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_555	-x,-y,z	1
crystal symmetry operation	3_555	-y,x,z	1
crystal symmetry operation	4_555	y,-x,z	1
crystal symmetry operation	5_555	-x,y,-z	1
crystal symmetry operation	6_555	x,-y,-z	1
crystal symmetry operation	7_555	y,x,-z	1
crystal symmetry operation	8_555	-y,-x,-z	1

Unit cell

Length a, b, c (Å)	105.110, 105.110, 479.569
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	97
Space group name H-M	I422

Components on special symmetry positions

ID	Model	Components
1	1	A-556- HOH
2	1	A-591- HOH
3	1	A-842- HOH
4	1	A-850- HOH
5	1	A-887- HOH
6	1	A-888- HOH
7	1	B-566- HOH
8	1	B-567- HOH
9	1	B-568- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	B
2	3	C

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: SER / Beg label comp-ID: SER / End auth comp-ID: VAL / End label comp-ID: VAL / Refine code: _ / Auth seq-ID: 0 - 343 / Label seq-ID: 1 - 344

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	B	B
2	3	C	C

NCS ensembles :

ID
1
2
3

Details

biological unit is the same as asym.

#1: Protein	Aldo/keto reductase Mass: 37410.250 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Details: Before crystallization protein with His-tag (MHHHHHHSSGVDLGTENLYFQS) was subjected to the limited proteolysis with chymotrypsin. Source: (gene. exp.) Polaromonas sp. JS666 (bacteria) / Gene: Bpro_4249 / Plasmid: pSGC-His / Production host: Escherichia coli (E. coli) / Strain (production host): Bl21 (de3) Ril / References: UniProt: Q124A1
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Cl
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 958 / 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: 2.95 Å³/Da / Density % sol: 58.31 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 5.5 Details: 0.2 ul of 12 mg/ml protein in 20 mM HEPES pH 7.5, 150 mM NaCl, 10% Glycerol, 0.1% Sodium Azide and 0.5 mM TCEP were mixed with 0.2 ul of the MCSG Suite 3 condition #81 (0.2M NaCl, 0.1M Na ...Details: 0.2 ul of 12 mg/ml protein in 20 mM HEPES pH 7.5, 150 mM NaCl, 10% Glycerol, 0.1% Sodium Azide and 0.5 mM TCEP were mixed with 0.2 ul of the MCSG Suite 3 condition #81 (0.2M NaCl, 0.1M Na citrate, 40%v/v 1,2-propanodiol pH=5.5) 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 2 mg/ml chymotrypsin solution at 289 K for 3 hours.

Crystal

Density Matthews: 2.95 Å³/Da / Density % sol: 58.31 %

Crystal grow

Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 5.5
Details: 0.2 ul of 12 mg/ml protein in 20 mM HEPES pH 7.5, 150 mM NaCl, 10% Glycerol, 0.1% Sodium Azide and 0.5 mM TCEP were mixed with 0.2 ul of the MCSG Suite 3 condition #81 (0.2M NaCl, 0.1M Na ...

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-ID / Wavelength: 0.979 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 23, 2014

Radiation

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

Radiation wavelength

Wavelength: 0.979 Å / Relative weight: 1

Reflection

Resolution: 1.9→50 Å / Num. all: 106320 / Num. obs: 106320 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 5.9 % / B_iso Wilson estimate: 27.3 Å² / R_merge(I) obs: 0.082 / R_pim(I) all: 0.036 / R_rim(I) all: 0.09 / R_sym value: 0.082 / Χ²: 0.864 / Net I/av σ(I): 20.094 / Net I/σ(I): 5.8 / Num. measured all: 630404

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique all	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
1.9-1.93	5.8	0.83	1.9	5256	0.702	0.373	0.91	0.844	100
1.93-1.97	5.9	0.671		5226	0.802	0.302	0.737	0.757	100
1.97-2.01	5.9	0.583		5243	0.845	0.262	0.64	0.758	100
2.01-2.05	5.9	0.483		5238	0.897	0.217	0.531	0.774	100
2.05-2.09	5.9	0.428		5253	0.914	0.192	0.47	0.883	100
2.09-2.14	5.9	0.334		5240	0.949	0.149	0.367	0.792	100
2.14-2.19	5.9	0.275		5285	0.962	0.123	0.301	0.789	100
2.19-2.25	5.9	0.265		5230	0.968	0.118	0.291	0.899	100
2.25-2.32	5.9	0.235		5279	0.97	0.105	0.258	0.809	100
2.32-2.39	6	0.189		5306	0.98	0.084	0.207	0.806	100
2.39-2.48	6	0.158		5263	0.986	0.07	0.173	0.806	100
2.48-2.58	6	0.138		5273	0.989	0.061	0.151	0.82	100
2.58-2.7	6	0.128		5312	0.99	0.056	0.14	0.874	100
2.7-2.84	6.1	0.109		5294	0.992	0.048	0.119	0.885	99.9
2.84-3.02	6.1	0.089		5319	0.994	0.039	0.098	1.009	100
3.02-3.25	6	0.071		5330	0.996	0.031	0.078	1.052	100
3.25-3.58	6	0.055		5370	0.997	0.024	0.06	1.04	100
3.58-4.09	5.9	0.045		5409	0.998	0.02	0.05	1.012	100
4.09-5.16	5.9	0.038		5458	0.998	0.017	0.042	0.889	100
5.16-50	5.7	0.034		5736	0.998	0.015	0.037	0.757	99.5

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Processing

Software

Name	Version	Classification
HKL-3000		data collection
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing
MOLREP		phasing
Coot		model building
REFMAC	5.8.0049	refinement
PDB_EXTRACT	3.15	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4JTD

4jtd

Resolution: 1.9→50 Å / Cor.coef. F_o:F_c: 0.971 / Cor.coef. F_o:F_c free: 0.962 / WR_factor R_free: 0.1737 / WR_factor R_work: 0.1497 / FOM work R set: 0.8623 / SU B: 5.021 / SU ML: 0.076 / SU R Cruickshank DPI: 0.1079 / SU R_free: 0.1019 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.108 / ESU R Free: 0.102 / SU R_free Cruickshank DPI: 0.1019 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1847	5293	5 %	RANDOM
R_work	0.1605	100839	-	-
obs	0.1617	100839	99.93 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso max: 104.82 Å² / B_iso mean: 45.569 Å² / B_iso min: 21.48 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.19 Å²	-0 Å²	0 Å²
2-	-	0.19 Å²	-0 Å²
3-	-	-	-0.38 Å²

Refinement step

Cycle: final / Resolution: 1.9→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7159	0	8	964	8131
B_iso mean	-	-	47.18	52.72	-
Num. residues	-	-	-	-	942

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	7406
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	7046
X-RAY DIFFRACTION	r_angle_refined_deg	1.261	1.958	10093
X-RAY DIFFRACTION	r_angle_other_deg	2.269	3	16094
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.003	5	954
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.188	23.386	319
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.719	15	1154
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.86	15	57
X-RAY DIFFRACTION	r_chiral_restr	0.071	0.2	1138
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	8504
X-RAY DIFFRACTION	r_gen_planes_other	0.005	0.02	1725
X-RAY DIFFRACTION	r_mcbond_it	1.329	1.916	3786
X-RAY DIFFRACTION	r_mcbond_other	1.329	1.916	3785
X-RAY DIFFRACTION	r_mcangle_it	2.14	2.841	4720

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	18543	0.08
1	2	B	18543	0.08
2	1	A	19175	0.07
2	2	C	19175	0.07
3	1	B	18617	0.05
3	2	C	18617	0.05

LS refinement shell

Resolution: 1.9→1.949 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.251	391	-
R_work	0.238	7350	-
all	-	7741	-
obs	-	-	99.97 %

Refinement TLS params.

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

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.8212	0.3645	0.1434	1.2084	0.7205	1.4356	0.0137	0.0277	0.0819	0.0087	-0.0044	-0.0098	-0.048	-0.1275	-0.0093	0.2786	0.0015	0.0021	0.2535	-0.0111	0.2802	0.1	30.434	102.228
2	0.9132	-0.6181	-0.5057	1.5661	0.1461	0.7796	-0.0957	-0.0621	0.068	0.2091	0.0987	-0.0522	0.0153	0.0575	-0.003	0.3012	0.0083	-0.0134	0.2695	-0.0248	0.2467	7.899	27.162	115.139
3	0.2552	-0.1663	-0.0833	0.6029	0.0878	0.2744	-0.0121	0.0154	0.0078	0.0528	0.0217	-0.0449	0.0222	-0.0218	-0.0097	0.2821	-0.0015	-0.0058	0.272	-0.0044	0.2647	12.699	13.198	101.085
4	0.1889	-0.0682	0.1602	1.1759	0.2212	0.2916	-0.0178	0.0258	0.05	-0.0232	0.0197	-0.147	-0.028	-0.0093	-0.0019	0.2785	-0.0002	0.0086	0.2675	-0.0037	0.2954	12.205	31.423	93.531
5	1.9263	-3.175	0.222	5.2975	-0.6187	1.4846	0.089	-0.0147	0.1808	-0.0615	-0.0483	-0.3136	-0.1587	0.2415	-0.0406	0.219	-0.0503	0.0231	0.248	-0.0181	0.3661	21.541	44.433	92.419
6	0.0702	-0.0979	-0.275	2.2123	0.0513	1.135	0.0402	0.0092	0.0064	-0.0351	-0.0509	-0.116	-0.1357	-0.0481	0.0107	0.2989	0.0082	0.0043	0.2476	-0.0078	0.2852	7.163	43.194	97.472
7	3.5077	-1.6247	6.0031	0.7827	-2.8411	11.8991	0.1015	-0.0126	0.059	-0.0419	-0.0764	0.0018	0.082	0.0519	-0.0252	0.3001	-0.0124	-0.0164	0.2411	-0.0102	0.2825	5.58	43.414	109.12
8	0.0927	-0.1576	-0.0257	1.0092	1.084	1.6116	0.044	0.0465	0.0834	-0.1703	0.0032	-0.1104	-0.1408	-0.0523	-0.0471	0.3213	-0.016	0.0357	0.2542	0.021	0.2704	10.663	38.12	79.717
9	1.1708	-0.0141	-0.5827	2.2923	-0.4278	1.5229	-0.0215	0.0662	-0.0021	-0.0002	0.1136	0.0465	-0.12	-0.2476	-0.0921	0.4231	0.0966	0.0503	0.4097	0.0379	0.0215	-17.327	25.052	18.922
10	0.1259	0.1064	-0.3068	0.1994	-0.08	1.0454	0.0369	0.0228	0.0331	-0.0487	0.0663	0.0176	-0.231	0.0655	-0.1032	0.4927	0.0653	0.0521	0.4014	0.0287	0.0584	-9.496	27.179	31.7
11	0.3227	-0.1165	0.0825	0.4052	-0.0954	0.6875	-0.0092	-0.0482	-0.0093	-0.0112	0.1122	-0	-0.1254	0.008	-0.103	0.4378	0.0047	0.0378	0.3948	-0.0111	0.0532	2.799	18.497	18.398
12	0.1965	-0.5088	0.1102	1.6536	-0.2772	0.5341	0.0037	0.0362	-0.0052	0.0283	0.0623	-0.0277	-0.1891	-0.0619	-0.066	0.4949	0.0457	0.0524	0.3547	0.0164	0.0577	-7.454	29.533	9.627
13	7.1157	1.1096	-1.604	1.1701	-0.6341	3.0079	0.0612	0.158	0.3957	0.2938	0.1834	-0.0429	-0.4502	-0.0277	-0.2445	0.5065	0.1429	0.0882	0.1976	0.0303	0.0716	-15.375	49.992	10.118
14	0.5495	-0.785	-0.3868	1.6169	-0.6678	3.6597	-0.0503	0.0281	-0.0459	0.2533	0.1621	0.126	-0.5154	-0.2068	-0.1118	0.5495	0.1262	0.0769	0.3815	0.0373	0.024	-17.167	36.767	17.781
15	1.1719	-0.0743	0.2977	3.9781	-0.7979	1.0318	-0.1397	0.0785	0.1191	0.0219	0.4077	0.2392	-0.2931	-0.514	-0.268	0.5621	0.2522	0.1249	0.4601	0.1728	0.1076	-21.361	41.207	9.886
16	1.262	0.2117	-0.7552	3.2077	0.9669	1.3938	0.0529	0.1105	0.0926	-0.1168	0.0201	0.0247	-0.2135	-0.1628	-0.073	0.5376	0.0423	0.0455	0.3414	0.0327	0.0116	-8.244	33.664	-8.572
17	1.3481	-0.6044	-0.0198	1.2	-0.3503	1.0268	0.0525	0.1036	0.042	-0.0681	0.0121	-0.0195	-0.1536	0.1113	-0.0646	0.3217	0.0052	0.0243	0.2777	0.0574	0.2435	-10.907	28.684	64.249
18	0.6469	-0.4554	-0.2426	0.6466	-0.4011	1.2178	0.0844	0.1182	-0.0032	-0.1668	-0.0345	-0.0137	-0.0282	-0.1466	-0.0499	0.3929	0.0155	0.0106	0.3265	0.0494	0.1595	-17.255	23.076	51.446
19	0.1069	0.0029	0.0632	0.6149	0.0485	0.0904	0.0295	0.0035	-0.0094	-0.1195	0.0209	0.0457	0.003	0.0114	-0.0504	0.3112	0.0046	-0.0054	0.3092	0.0146	0.2261	-16.943	8.191	64.747
20	2.0934	-2.1347	-0.5651	2.8468	0.501	0.9417	0.0207	0.0325	0.0798	-0.118	0.0401	0.011	-0.0604	-0.0042	-0.0608	0.2625	-0.0035	0.0025	0.2667	0.0207	0.2453	-18.072	19.793	74.567
21	0.8015	-0.4013	0.2561	0.9056	-0.3098	1.1238	0.0167	0.0457	0.0543	-0.0883	0.0021	0.0689	-0.0244	-0.1238	-0.0188	0.295	0.0045	-0.0059	0.3003	0.0406	0.2717	-25.249	28.459	71.953
22	1.9195	2.4834	-0.6674	5.4854	0.2183	2.8364	0.1955	0.1029	0.0786	0.0085	0.0092	0.1255	-0.2519	-0.5362	-0.2046	0.2449	0.1154	0.013	0.2474	0.112	0.3152	-33.832	37.526	73.646
23	1.0385	-0.812	-0.881	1.646	-0.2492	1.6257	0.2302	0.1313	0.0443	-0.1596	-0.1145	-0.0002	-0.2332	-0.1282	-0.1158	0.3637	0.0591	0.0107	0.2691	0.0703	0.2453	-21.338	36.288	65.386
24	2.5929	-0.4865	-1.4421	3.1443	-0.3907	3.0613	0.3413	-0.0862	0.4259	-0.0772	-0.0164	0.0982	-0.5197	0.0299	-0.3249	0.3381	0.0339	0.0421	0.1661	0.0429	0.2625	-21.715	41.852	73.018
25	1.8893	-0.7539	0.6974	0.7172	-0.5698	1.7368	0.0098	-0.0423	0.1412	0.0728	0.0583	0.0659	-0.0713	-0.0568	-0.0681	0.2677	0.0207	0.0088	0.2668	0.0159	0.2803	-23.369	26.203	91.338

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	0 - 21
2	X-RAY DIFFRACTION	2	A	37 - 88
3	X-RAY DIFFRACTION	3	A	89 - 174
4	X-RAY DIFFRACTION	4	A	175 - 226
5	X-RAY DIFFRACTION	5	A	241 - 259
6	X-RAY DIFFRACTION	6	A	260 - 290
7	X-RAY DIFFRACTION	7	A	291 - 305
8	X-RAY DIFFRACTION	8	A	306 - 343
9	X-RAY DIFFRACTION	9	B	0 - 21
10	X-RAY DIFFRACTION	10	B	37 - 88
11	X-RAY DIFFRACTION	11	B	89 - 172
12	X-RAY DIFFRACTION	12	B	173 - 223
13	X-RAY DIFFRACTION	13	B	245 - 269
14	X-RAY DIFFRACTION	14	B	270 - 297
15	X-RAY DIFFRACTION	15	B	298 - 321
16	X-RAY DIFFRACTION	16	B	322 - 343
17	X-RAY DIFFRACTION	17	C	0 - 21
18	X-RAY DIFFRACTION	18	C	37 - 88
19	X-RAY DIFFRACTION	19	C	89 - 172
20	X-RAY DIFFRACTION	20	C	173 - 196
21	X-RAY DIFFRACTION	21	C	197 - 226
22	X-RAY DIFFRACTION	22	C	241 - 265
23	X-RAY DIFFRACTION	23	C	266 - 297
24	X-RAY DIFFRACTION	24	C	298 - 320
25	X-RAY DIFFRACTION	25	C	321 - 343

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