PDB-4gt2: Crystal structure of DyP-type peroxidase (SCO3963) from Streptomy...

ID or keywords:

Entry

Database: PDB / ID: 4gt2

Title

Crystal structure of DyP-type peroxidase (SCO3963) from Streptomyces coelicolor

Components

Putative uncharacterized protein SCO3963

Keywords

OXIDOREDUCTASE / ferridoxin-like

Function / homology

Function and homology information

iron import into cell / ferrochelatase activity / Oxidoreductases; Acting on a peroxide as acceptor; Peroxidases / peroxidase activity / heme binding / metal ion binding / cytosol
Similarity search - Function

Biological species

Streptomyces coelicolor (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.8 Å

Authors

Lukk, T. / Hetta, A.M.A. / Jones, A. / Solbiati, J. / Majumdar, S. / Cronan, J.E. / Gerlt, J.A. / Nair, S.K.

Citation

Journal: To be Published
Title: DyP-type peroxidases from Stretptomyces and Thermobifida can modify organosolv lignin.
Authors: Lukk, T. / Hetta, A.M.A. / Jones, A. / Solbiati, J. / Majumdar, S. / Cronan, J.E. / Gerlt, J.A. / Nair, S.K.

History

Deposition	Aug 28, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 11, 2013	Provider: repository / Type: Initial release
Revision 1.1	Sep 13, 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 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _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_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _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_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.value / _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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4gt2.cif.gz	611.7 KB	Display	PDBx/mmCIF format
PDB format	pdb4gt2.ent.gz	495.7 KB	Display	PDB format
PDBx/mmJSON format	4gt2.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4gt2_validation.pdf.gz	1.8 MB	Display	wwPDB validaton report
Full document	4gt2_full_validation.pdf.gz	1.8 MB	Display
Data in XML	4gt2_validation.xml.gz	75.5 KB	Display
Data in CIF	4gt2_validation.cif.gz	116.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gt/4gt2 ftp://data.pdbj.org/pub/pdb/validation_reports/gt/4gt2	HTTPS FTP

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Related structure data

Related structure data	4grcC 4gs1C 4gu7C 2gvkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6gzw-d 5map-d 5mjh-d 5jxu-d 4bcq-2 4fzr-1 6kmm-2 4giz-1 4eos-1 5cd6-2 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#220 - Apr 2018 Dehalogenases similarity (2) #111 - Mar 2009 Hydrogenase similarity (2) #263 - Nov 2021 Acetohydroxyacid Synthase similarity (1) #41 - May 2003 Hemoglobin similarity (1) #159 - Mar 2013 Erythrocruorin similarity (1) #186 - Jun 2015 Receptor for Advanced Glycation End Products similarity (1) #206 - Feb 2017 Globin Evolution similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#220 - Apr 2018
Dehalogenases
similarity (2)
#111 - Mar 2009
Hydrogenase
similarity (2)
#263 - Nov 2021
Acetohydroxyacid Synthase
similarity (1)
#41 - May 2003
Hemoglobin
similarity (1)
#159 - Mar 2013
Erythrocruorin
similarity (1)
#186 - Jun 2015
Receptor for Advanced Glycation End Products
similarity (1)
#206 - Feb 2017
Globin Evolution
similarity (1)
#257 - May 2021
Fetal Hemoglobin
similarity (1)

Deposited unit

B: Putative uncharacterized protein SCO3963

A: Putative uncharacterized protein SCO3963

E: Putative uncharacterized protein SCO3963

G: Putative uncharacterized protein SCO3963

hetero molecules

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

1

B: Putative uncharacterized protein SCO3963

A: Putative uncharacterized protein SCO3963

hetero molecules

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

2

E: Putative uncharacterized protein SCO3963

G: Putative uncharacterized protein SCO3963

hetero molecules

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

Unit cell

Length a, b, c (Å)	53.870, 203.200, 76.320
Angle α, β, γ (deg.)	90.000, 110.730, 90.000
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 4 molecules BAEG

#1: Protein	Putative uncharacterized protein SCO3963 / DyP-type peroxidase Mass: 49254.777 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces coelicolor (bacteria) / Strain: ATCC BAA-471 / A3(2) / M145 / Gene: SCO3963 / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9ZBW9, dye decolorizing peroxidase

#1: Protein

Putative uncharacterized protein SCO3963 / DyP-type peroxidase

Mass: 49254.777 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Streptomyces coelicolor (bacteria) / Strain: ATCC BAA-471 / A3(2) / M145 / Gene: SCO3963 / Plasmid: pET15b / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9ZBW9, dye decolorizing peroxidase

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Non-polymers , 5 types, 2246 molecules

#2: Chemical	ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME Mass: 616.487 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃₄H₃₂FeN₄O₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-OXY / OXYGEN MOLECULE Mass: 31.999 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: O₂
#5: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₃O₂
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2229 / 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: 1.98 Å³/Da / Density % sol: 37.97 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8 Details: Protein solution was at 15 mg/mL, containing 20 mM HEPES and 100 mM KCl. Mother liqueur contained 5% Tacsimate, 100 mM HEPES, 15% PEG 5,000 MME. Cryoprotectant contained 20% glycerol, pH 8. ...Details: Protein solution was at 15 mg/mL, containing 20 mM HEPES and 100 mM KCl. Mother liqueur contained 5% Tacsimate, 100 mM HEPES, 15% PEG 5,000 MME. Cryoprotectant contained 20% glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal

Density Matthews: 1.98 Å³/Da / Density % sol: 37.97 %

Crystal grow

Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8
Details: Protein solution was at 15 mg/mL, containing 20 mM HEPES and 100 mM KCl. Mother liqueur contained 5% Tacsimate, 100 mM HEPES, 15% PEG 5,000 MME. Cryoprotectant contained 20% glycerol, pH 8. ...

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-G / Wavelength: 0.97857 Å

Detector

Type: RAYONIX MX-300 / Detector: CCD / Date: Aug 22, 2010

Radiation

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

Radiation wavelength

Wavelength: 0.97857 Å / Relative weight: 1

Reflection

Number: 883353 / R_merge(I) obs: 0.092 / D res high: 1.8 Å / Num. obs: 278491 / % possible obs: 99.1

Diffraction reflection shell

Highest resolution (Å)	Lowest resolution (Å)	Num. obs	% possible obs (%)	ID	R_merge(I) obs
8.05	30	3025	95.8	1	0.04
5.69	8.05	5725	99.1	1	0.046
4.65	5.69	7394	99	1	0.045
4.02	4.65	8652	98.9	1	0.047
3.6	4.02	9814	98.6	1	0.049
3.29	3.6	10921	98.6	1	0.054
3.04	3.29	11874	98.6	1	0.062
2.85	3.04	12672	98.8	1	0.071
2.68	2.85	13650	98.9	1	0.082
2.55	2.68	14317	99	1	0.096
2.43	2.55	15211	99.1	1	0.109
2.32	2.43	15847	99.3	1	0.115
2.23	2.32	16440	99.2	1	0.132
2.15	2.23	17182	99.4	1	0.142
2.08	2.15	17844	99.4	1	0.16
2.01	2.08	18443	99.3	1	0.187
1.95	2.01	19066	99.6	1	0.224
1.9	1.95	19676	99.7	1	0.274
1.85	1.9	20186	99.8	1	0.323
1.8	1.85	20552	99	1	0.372

Reflection twin

Operator: h,-k,-h-l / Fraction: 0.01

Reflection

Resolution: 1.8→30 Å / Num. all: 280892 / Num. obs: 141255 / % possible obs: 99.1 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / B_iso Wilson estimate: 18.643 Å² / R_sym value: 0.092 / Net I/σ(I): 10.16

Reflection shell

Resolution (Å)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. unique obs	Diffraction-ID	% possible all
1.8-1.85	0.372	2.76	56141	20552	1	99
1.85-1.9	0.323	3.5	61583	20186	1	99.8
1.9-1.95	0.274	4.33	63085	19676	1	99.7
1.95-2.01	0.224	5.19	61190	19066	1	99.6
2.01-2.08	0.187	6.15	59247	18443	1	99.3
2.08-2.15	0.16	7.12	57405	17844	1	99.4
2.15-2.23	0.142	7.99	55291	17182	1	99.4
2.23-2.32	0.132	8.55	53126	16440	1	99.2
2.32-2.43	0.115	9.65	51173	15847	1	99.3
2.43-2.55	0.109	10.03	49225	15211	1	99.1
2.55-2.68	0.096	11.5	46313	14317	1	99
2.68-2.85	0.082	13.19	44046	13650	1	98.9
2.85-3.04	0.071	14.91	40813	12672	1	98.8
3.04-3.29	0.062	16.91	38199	11874	1	98.6
3.29-3.6	0.054	19.38	34997	10921	1	98.6
3.6-4.02	0.049	20.83	31513	9814	1	98.6
4.02-4.65	0.047	21.85	27801	8652	1	98.9
4.65-5.69	0.045	22.04	23995	7394	1	99
5.69-8.05	0.046	21.04	18678	5725	1	99.1
8.05-30	0.04	23.55	9532	3025	1	95.8

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHENIX	1.8_1066	refinement
PDB_EXTRACT	3.11	data extraction
HKL-2000		data collection
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 2GVK

2gvk

Resolution: 1.8→29.2 Å / Occupancy max: 1 / Occupancy min: 0.15 / FOM work R set: 0.9076 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 16.67 / Stereochemistry target values: TWIN_LSQ_F

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1846	7154	5.06 %	random
R_work	0.1474	-	-	-
obs	0.149	141255	99.74 %	-
all	-	141791	-	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 73.59 Å² / B_iso mean: 15.8213 Å² / B_iso min: 0.71 Å²

Refinement step

Cycle: LAST / Resolution: 1.8→29.2 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11242	0	232	2229	13703

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	11826
X-RAY DIFFRACTION	f_angle_d	1.102	16048
X-RAY DIFFRACTION	f_chiral_restr	0.074	1631
X-RAY DIFFRACTION	f_plane_restr	0.005	2175
X-RAY DIFFRACTION	f_dihedral_angle_d	14.128	4328

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.8-1.8302	0.2028	340	0.171	6554	6894	93
1.8302-1.8635	0.1981	354	0.1642	6793	7147	95
1.8635-1.8993	0.2018	363	0.1646	6635	6998	95
1.8993-1.9381	0.1754	346	0.1562	6696	7042	95
1.9381-1.9802	0.1882	392	0.1571	6642	7034	94
1.9802-2.0263	0.1664	332	0.1505	6704	7036	95
2.0263-2.0769	0.1776	351	0.1541	6749	7100	95
2.0769-2.133	0.181	342	0.1502	6695	7037	95
2.133-2.1958	0.1854	365	0.1508	6691	7056	95
2.1958-2.2666	0.1917	362	0.1515	6691	7053	95
2.2666-2.3475	0.1948	362	0.1508	6752	7114	95
2.3475-2.4415	0.1994	339	0.1512	6701	7040	95
2.4415-2.5525	0.2037	337	0.1564	6778	7115	95
2.5525-2.6869	0.2066	420	0.1518	6577	6997	94
2.6869-2.855	0.2001	386	0.1489	6707	7093	95
2.855-3.0751	0.1873	335	0.1438	6707	7042	95
3.0751-3.3839	0.1724	359	0.1347	6759	7118	95
3.3839-3.872	0.1668	329	0.1239	6737	7066	95
3.872-4.8724	0.143	375	0.1152	6727	7102	95
4.8724-25.0206	0.2169	365	0.1789	6758	7123	95

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	1.2186	-0.2338	-1.4401	0.0646	0.2556	1.6691	-0.0461	0.0695	-0.2022	-0.0234	0.0116	0.1004	0.1761	-0.0999	0.0054	0.12	-0.0239	-0.0127	0.1032	-0.0126	0.1385	-3.8438	-44.9091	20.9045
2	0.5119	0.2143	-0.157	0.3144	-0.0471	0.5876	-0.0108	0.0236	-0.0618	0.0119	0.0042	-0.0537	0.0744	0.0697	0.0078	0.062	0.0096	-0.0032	0.0648	-0.0088	0.0856	11.5406	-38.5027	20.8204
3	0.3515	-0.0563	-0.0013	0.28	-0.0137	0.4526	-0.0003	0.0455	-0.0123	-0.0311	-0.0003	-0.0182	0.0141	0.0347	0.0015	0.0567	-0.0059	-0.0029	0.0674	-0.002	0.0599	4.9512	-29.2388	12.9085
4	0.4771	0.0422	0.0868	0.4063	0.1426	0.7438	-0.0119	0.0362	0.0265	-0.0456	-0.0157	0.0833	-0.0549	-0.0942	0.0287	0.0571	-0.0008	-0.0039	0.0562	0.003	0.0542	-15.2341	-17.5203	5.4099
5	0.6043	-0.2622	-0.2146	0.5767	0.1029	0.6414	-0.0082	0.0397	0.0425	-0.0272	0.0047	-0.034	-0.0611	0.0535	0.0009	0.0523	-0.0126	-0.0009	0.0579	0.0011	0.0523	1.5118	-18.3736	10.8398
6	2.4556	0.4199	0.2261	2.7759	-1.0132	2.3399	-0.0622	0.0372	-0.317	-0.0759	0.0384	-0.1528	0.3281	0.1364	0.03	0.1374	0.0253	0.017	0.0945	-0.0338	0.1294	15.2996	-46.1161	10.0762
7	0.2664	0.0362	0.0891	0.4189	0.1702	0.5196	-0.0171	-0.0032	0.0155	0.0054	-0.0018	0.0419	-0.0282	-0.0773	0.0221	0.0626	0.0089	-0.0018	0.0687	0.003	0.0576	-14.2456	-16.7524	37.6548
8	0.3736	-0.102	0.0964	0.3105	-0.0487	0.4113	-0.0307	-0.0482	0.0256	0.0457	0.0258	-0.0181	-0.0427	-0.0278	0.0022	0.0589	0.0041	-0.0038	0.0596	-0.0069	0.0501	-3.1884	-19.5334	45.1938
9	0.3404	-0.1883	0.0588	0.5862	0.1829	0.5311	-0.0156	-0.047	-0.0258	0.1083	0.0409	-0.0627	0.0599	0.0403	-0.0134	0.0732	0.0047	-0.0137	0.0691	-0.0026	0.0638	8.8975	-32.9507	50.5359
10	1.1736	-0.4062	0.0969	0.78	0.0454	0.4211	-0.0282	-0.0223	0.0116	0.0304	0.0082	0.0283	-0.0324	-0.0458	0.0063	0.0603	0.0093	-0.0085	0.054	-0.0128	0.035	-4.0732	-15.7674	47.3599
11	0.0386	0.2074	0.2176	1.1927	1.3072	1.3794	0.0236	0.0815	0.1144	-0.1117	-0.0573	0.0875	-0.0853	-0.1592	0.035	0.1188	0.0188	-0.0304	0.1307	0.0168	0.1415	-18.8966	28.613	4.0866
12	0.2955	-0.3163	-0.1076	1.1192	0.0151	0.3428	-0.017	-0.0106	-0.0512	-0.0785	0.0001	0.0182	0.028	-0.0613	0.0133	0.0865	-0.0145	-0.0099	0.0899	0.0065	0.0739	-12.0139	11.8661	3.2699
13	0.3157	-0.1655	-0.1552	0.4373	0.3395	0.861	-0.0345	0.0034	-0.0456	-0.0223	0.0005	0.0781	0.0496	-0.0646	0.0355	0.0802	-0.0042	0.0034	0.0636	0.0011	0.0848	-13.9005	14.7103	7.9424
14	0.3732	0.0877	-0.0479	0.1893	0.0026	0.4668	-0.0101	0.0386	-0.0063	-0.0532	0.0038	-0.0168	0.0209	0.0077	0.0077	0.0847	0.0012	-0.0001	0.0695	-0.0025	0.08	-2.5436	19.6026	-0.7164
15	0.8409	0.6518	-0.0363	1.4071	0.4135	0.8411	-0.0346	0.1749	0.0003	-0.1655	0.0531	0.1036	0.0244	-0.0579	-0.0166	0.0964	-0.0157	0.0005	0.0932	0.0035	0.0662	-6.2273	16.6041	-9.9164
16	1.1508	0.0479	0.1985	1.0215	-0.2991	1.5494	-0.0501	0.0699	0.1435	-0.033	0.0528	0.0024	-0.31	0.1038	-0.0003	0.1642	-0.0389	0.0108	0.1238	-0.0035	0.1167	11.5497	40.5223	-3.9928
17	1.2469	-0.1303	-0.2227	2.5352	-0.7692	2.3114	-0.027	0.2649	0.248	-0.2804	0.0595	-0.1293	-0.3044	0.1957	-0.0225	0.1988	-0.0718	0.0443	0.1879	0.0345	0.1486	12.7652	41.0213	-17.204
18	0.2329	0.1201	0.0332	0.466	0.0806	0.8872	-0.0022	0.0721	0.0107	-0.0538	0.0206	-0.0816	0.0478	0.1081	-0.0142	0.0795	0.0062	0.0084	0.0985	-0.0004	0.0827	5.6566	24.0842	-6.423
19	0.8601	0.3511	-0.2041	0.9225	-0.0268	0.5793	0.0249	0.0783	-0.0875	-0.0218	-0.0033	0.0081	0.038	-0.0484	-0.0153	0.0847	0.0031	-0.0007	0.087	-0.012	0.0575	-4.9638	14.9208	-4.9288
20	0.3712	0.0919	0.0369	0.352	-0.0492	0.4063	-0.0207	-0.0065	0.0499	0.0184	0.0094	-0.0199	-0.05	0.0272	0.0083	0.0626	0.0024	0.0002	0.0545	-0.0043	0.0783	6.484	32.9487	26.5288
21	0.4057	-0.0903	-0.0194	0.4361	0.1477	0.756	0.0026	-0.0324	-0.0066	0.0584	-0.0105	0.112	0.0512	-0.1085	0.0091	0.0779	-0.005	0.0096	0.0771	0.0101	0.0862	-15.2822	16.8572	37.1202
22	0.5568	0.1669	0.0751	0.4477	-0.0201	0.3717	-0.0112	-0.0309	-0.0134	-0.0011	0.008	-0.057	0.0272	0.0351	-0.0021	0.0655	0.016	0.0053	0.0519	-0.0032	0.0726	4.6575	24.0274	32.0044

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	CHAIN B AND (RESID 69:87)	B
2	X-RAY DIFFRACTION	2	CHAIN B AND (RESID 88:163)	B
3	X-RAY DIFFRACTION	3	CHAIN B AND (RESID 164:296)	B
4	X-RAY DIFFRACTION	4	CHAIN B AND (RESID 297:371)	B
5	X-RAY DIFFRACTION	5	CHAIN B AND (RESID 372:428)	B
6	X-RAY DIFFRACTION	6	CHAIN B AND (RESID 429:445)	B
7	X-RAY DIFFRACTION	7	CHAIN A AND (RESID 69:163)	A
8	X-RAY DIFFRACTION	8	CHAIN A AND (RESID 164:296)	A
9	X-RAY DIFFRACTION	9	CHAIN A AND (RESID 297:412)	A
10	X-RAY DIFFRACTION	10	CHAIN A AND (RESID 413:445)	A
11	X-RAY DIFFRACTION	11	CHAIN E AND (RESID 69:87)	E
12	X-RAY DIFFRACTION	12	CHAIN E AND (RESID 88:130)	E
13	X-RAY DIFFRACTION	13	CHAIN E AND (RESID 131:163)	E
14	X-RAY DIFFRACTION	14	CHAIN E AND (RESID 164:267)	E
15	X-RAY DIFFRACTION	15	CHAIN E AND (RESID 268:296)	E
16	X-RAY DIFFRACTION	16	CHAIN E AND (RESID 297:333)	E
17	X-RAY DIFFRACTION	17	CHAIN E AND (RESID 334:356)	E
18	X-RAY DIFFRACTION	18	CHAIN E AND (RESID 357:412)	E
19	X-RAY DIFFRACTION	19	CHAIN E AND (RESID 413:445)	E
20	X-RAY DIFFRACTION	20	CHAIN G AND (RESID 69:296)	G
21	X-RAY DIFFRACTION	21	CHAIN G AND (RESID 297:371)	G
22	X-RAY DIFFRACTION	22	CHAIN G AND (RESID 372:445)	G

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