PDB-2yaw: HG INHIBITED SULFUR OXYGENASE REDUCTASE

ID or keywords:

Entry

Database: PDB / ID: 2yaw

Title

HG INHIBITED SULFUR OXYGENASE REDUCTASE

Components

SULFUR OXYGENASE/REDUCTASE

Keywords

OXIDOREDUCTASE / MONONUCLEAR NON-HEME IRON / BIOGEOCHEMICAL SULFUR CYCLE / THERMOPHILIC / CYSTEINE PERSULPHIDE / ICOSATETRAMER

Function / homology

Function and homology information

sulfur oxygenase/reductase / sulfur oxygenase/reductase activity / metal ion binding / cytoplasm
Similarity search - Function

Biological species

ACIDIANUS AMBIVALENS (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.499 Å

Authors

Veith, A. / Urich, T. / Seyfarth, K. / Protze, J. / Frazao, C. / Kletzin, A.

Citation

Journal: Front.Microbiol. / Year: 2011
Title: Substrate Pathways and Mechanisms of Inhibition in the Sulfur Oxygenase Reductase of Acidianus Ambivalens.
Authors: Veith, A. / Urich, T. / Seyfarth, K. / Protze, J. / Frazao, C. / Kletzin, A.

History

Deposition	Feb 25, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Dec 21, 2011	Provider: repository / Type: Initial release
Revision 1.1	May 8, 2019	Group: Data collection / Derived calculations ...Data collection / Derived calculations / Experimental preparation / Other Category: exptl_crystal_grow / pdbx_database_proc ...exptl_crystal_grow / pdbx_database_proc / pdbx_database_status / struct_conn Item: _exptl_crystal_grow.method / _pdbx_database_status.recvd_author_approval / _struct_conn.pdbx_leaving_atom_flag
Revision 1.2	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_sheet / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_sheet.number_strands / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 700

SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2yaw.cif.gz	737.6 KB	Display	PDBx/mmCIF format
PDB format	pdb2yaw.ent.gz	615.6 KB	Display	PDB format
PDBx/mmJSON format	2yaw.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	2yaw_validation.pdf.gz	485.1 KB	Display	wwPDB validaton report
Full document	2yaw_full_validation.pdf.gz	499.9 KB	Display
Data in XML	2yaw_validation.xml.gz	68.5 KB	Display
Data in CIF	2yaw_validation.cif.gz	92.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ya/2yaw ftp://data.pdbj.org/pub/pdb/validation_reports/ya/2yaw	HTTPS FTP

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Related structure data

Related structure data	2yavC 2yaxC 2cb2S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6qjc-1 2yax-1 2yav-1 6qne-1 6qkm-1 6qmv-1 6m35-1 3bxv-1 6m3x-d 2cb2-1 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	#147 - Mar 2012 Rhodopsin similarity (1) #100 - Apr 2008 Adrenergic Receptors similarity (1) #156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #196 - Apr 2016 Lead Poisoning similarity (1) #224 - Aug 2018 Legumain similarity (1) #225 - Sep 2018 Phytase similarity (1) #238 - Oct 2019 Ribonucleotide Reductase similarity (1) #27 - Mar 2002 Bacteriorhodopsin similarity (1) #49 - Jan 2004 Carbonic Anhydrase similarity (1) #58 - Oct 2004 G Proteins similarity (1) #66 - Jun 2005 Carotenoid Oxygenase similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#147 - Mar 2012
Rhodopsin
similarity (1)
#100 - Apr 2008
Adrenergic Receptors
similarity (1)
#156 - Dec 2012
ABO Blood Type Glycosyltransferases
similarity (1)
#160 - Apr 2013
Actinomycin
similarity (1)
#172 - Apr 2014
RecA and Rad51
similarity (1)
#196 - Apr 2016
Lead Poisoning
similarity (1)
#224 - Aug 2018
Legumain
similarity (1)
#225 - Sep 2018
Phytase
similarity (1)
#238 - Oct 2019
Ribonucleotide Reductase
similarity (1)
#27 - Mar 2002
Bacteriorhodopsin
similarity (1)
#49 - Jan 2004
Carbonic Anhydrase
similarity (1)
#58 - Oct 2004
G Proteins
similarity (1)
#66 - Jun 2005
Carotenoid Oxygenase
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

A: SULFUR OXYGENASE/REDUCTASE

B: SULFUR OXYGENASE/REDUCTASE

C: SULFUR OXYGENASE/REDUCTASE

D: SULFUR OXYGENASE/REDUCTASE

E: SULFUR OXYGENASE/REDUCTASE

F: SULFUR OXYGENASE/REDUCTASE

hetero molecules

222 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: SULFUR OXYGENASE/REDUCTASE

B: SULFUR OXYGENASE/REDUCTASE

C: SULFUR OXYGENASE/REDUCTASE

D: SULFUR OXYGENASE/REDUCTASE

E: SULFUR OXYGENASE/REDUCTASE

F: SULFUR OXYGENASE/REDUCTASE

hetero molecules

A: SULFUR OXYGENASE/REDUCTASE

B: SULFUR OXYGENASE/REDUCTASE

C: SULFUR OXYGENASE/REDUCTASE

D: SULFUR OXYGENASE/REDUCTASE

E: SULFUR OXYGENASE/REDUCTASE

F: SULFUR OXYGENASE/REDUCTASE

hetero molecules

A: SULFUR OXYGENASE/REDUCTASE

B: SULFUR OXYGENASE/REDUCTASE

C: SULFUR OXYGENASE/REDUCTASE

D: SULFUR OXYGENASE/REDUCTASE

E: SULFUR OXYGENASE/REDUCTASE

F: SULFUR OXYGENASE/REDUCTASE

hetero molecules

A: SULFUR OXYGENASE/REDUCTASE

B: SULFUR OXYGENASE/REDUCTASE

C: SULFUR OXYGENASE/REDUCTASE

D: SULFUR OXYGENASE/REDUCTASE

E: SULFUR OXYGENASE/REDUCTASE

F: SULFUR OXYGENASE/REDUCTASE

hetero molecules

defined by author&software
886 kDa, 24 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	161.876, 161.876, 154.373
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	79
Space group name H-M	I4

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	CHAIN A AND (RESSEQ 1:29 OR RESSEQ 31:307)
2	1	1	CHAIN B AND (RESSEQ 1:29 OR RESSEQ 31:307)
3	1	1	CHAIN C AND (RESSEQ 1:29 OR RESSEQ 31:307)
4	1	1	CHAIN D AND (RESSEQ 1:29 OR RESSEQ 31:307)
5	1	1	CHAIN E AND (RESSEQ 1:29 OR RESSEQ 31:307)
6	1	1	CHAIN F AND (RESSEQ 1:29 OR RESSEQ 31:307)

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.04062, -0.18103, 0.98264), (-0.18286, -0.96549, -0.18543), (0.9823, -0.18721, 0.00612)	22.40683, 188.13092, 12.93282
2	given	(0.96656, -0.17884, 0.18377), (-0.18113, 0.03107, 0.98297), (-0.1815, -0.98339, -0.00236)	2.7383, 17.0184, 172.17535
3	given	(0.03176, 0.18129, -0.98292), (0.1859, 0.96518, 0.18402), (0.98206, -0.18857, -0.00304)	139.78061, -26.38772, 13.63341
4	given	(-0.18738, -0.96411, -0.18809), (0.03285, 0.18523, -0.98215), (0.98174, -0.19021, -0.00304)	188.46288, 139.16936, 13.81386
5	given	(0.93034, -0.36663, 0.00651), (-0.36664, -0.93036, 0.00108), (0.00566, -0.00339, -0.99998)	34.48994, 185.68706, 155.11234

#1: Protein	SULFUR OXYGENASE/REDUCTASE / SULFUR OXYGENASE REDUCTASE / SOR Mass: 36413.004 Da / Num. of mol.: 6 / Fragment: RESIDUES 1-308 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ACIDIANUS AMBIVALENS (archaea) / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: P29082, sulfur oxygenase/reductase
#2: Chemical	ChemComp-FE / FE (III) ION Mass: 55.845 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Fe
#3: Chemical	ChemComp-HG / MERCURY (II) ION Mass: 200.590 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Hg
#4: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₃O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 516 / 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: 2.52 Å³/Da / Density % sol: 51.2 % / Description: NONE
Crystal grow	Method: vapor diffusion, sitting drop / pH: 7.5 Details: VAPOR DIFFUSION OF SITTING DROPS OF 1 MICRO LITER OF 13 MG/ML SOR IN 50 MM TRIS/HCL MIXED WITH 1 MICRO LITER OF WELL SOLUTION 0.1 M SODIUM ACETATE WITH 8% MPD AND 50 MM SODIUM CHLORIDE, ...Details: VAPOR DIFFUSION OF SITTING DROPS OF 1 MICRO LITER OF 13 MG/ML SOR IN 50 MM TRIS/HCL MIXED WITH 1 MICRO LITER OF WELL SOLUTION 0.1 M SODIUM ACETATE WITH 8% MPD AND 50 MM SODIUM CHLORIDE, AGAINST 500 ML OF WELL SOLUTION., pH 7.5

Crystal

Density Matthews: 2.52 Å³/Da / Density % sol: 51.2 % / Description: NONE

Crystal grow

Method: vapor diffusion, sitting drop / pH: 7.5
Details: VAPOR DIFFUSION OF SITTING DROPS OF 1 MICRO LITER OF 13 MG/ML SOR IN 50 MM TRIS/HCL MIXED WITH 1 MICRO LITER OF WELL SOLUTION 0.1 M SODIUM ACETATE WITH 8% MPD AND 50 MM SODIUM CHLORIDE, ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-3 / Wavelength: 0.934
Detector	Type: ADSC QUANTUM 4r / Detector: CCD / Details: E.G. MIRRORS
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.934 Å / Relative weight: 1
Reflection	Resolution: 2.5→49.04 Å / Num. obs: 68600 / % possible obs: 99.9 % / Observed criterion σ(I): 0 / Redundancy: 15 % / B_iso Wilson estimate: 29.69 Å² / R_merge(I) obs: 0.08 / Net I/σ(I): 33.3
Reflection shell	Resolution: 2.5→2.53 Å / R_merge(I) obs: 0.49 / Mean I/σ(I) obs: 5 / % possible all: 98.9

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
HKL		data reduction
SCALEPACK		data scaling
REFMAC		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2CB2

2cb2

Resolution: 2.499→49.04 Å / SU ML: 0.3 / σ(F): 0 / Phase error: 15.63 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1825	3245	4.9 %
R_work	0.1621	-	-
obs	0.1669	68589	99.89 %

Solvent computation

Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 24.503 Å² / k_sol: 0.373 e/Å³

Displacement parameters

B_iso mean: 29 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.7814 Å²	0 Å²	0 Å²
2-	-	1.7814 Å²	0 Å²
3-	-	-	-3.5628 Å²

Refinement step

Cycle: LAST / Resolution: 2.499→49.04 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14802	0	42	516	15360

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.017	15503
X-RAY DIFFRACTION	f_angle_d	0.974	20934
X-RAY DIFFRACTION	f_dihedral_angle_d	14.563	5794
X-RAY DIFFRACTION	f_chiral_restr	0.103	2197
X-RAY DIFFRACTION	f_plane_restr	0.003	2688

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	2472	X-RAY DIFFRACTION	POSITIONAL
1	2	B	2472	X-RAY DIFFRACTION	POSITIONAL	0.036
1	3	C	2478	X-RAY DIFFRACTION	POSITIONAL	0.047
1	4	D	2456	X-RAY DIFFRACTION	POSITIONAL	0.039
1	5	E	2460	X-RAY DIFFRACTION	POSITIONAL	0.037
1	6	F	2478	X-RAY DIFFRACTION	POSITIONAL	0.04

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.4995-2.5368		0	0.1972	2677	X-RAY DIFFRACTION	90
2.5368-2.5764	0.2532	174	0.204	2573	X-RAY DIFFRACTION	93
2.5764-2.6187	0.2346	355	0.1899	2422	X-RAY DIFFRACTION	93
2.6187-2.6638		0	0.1848	2810	X-RAY DIFFRACTION	94
2.6638-2.7123		0	0.1876	2780	X-RAY DIFFRACTION	95
2.7123-2.7644	0.2319	66	0.1838	2809	X-RAY DIFFRACTION	95
2.7644-2.8208	0.2263	440	0.1674	2432	X-RAY DIFFRACTION	96
2.8208-2.8822		0	0.1651	2845	X-RAY DIFFRACTION	97
2.8822-2.9492		0	0.168	2910	X-RAY DIFFRACTION	97
2.9492-3.0229	0.2027	470	0.161	2409	X-RAY DIFFRACTION	97
3.0229-3.1047		0	0.1702	2939	X-RAY DIFFRACTION	98
3.1047-3.196		0	0.1637	2934	X-RAY DIFFRACTION	98
3.196-3.2991		0	0.1583	2899	X-RAY DIFFRACTION	98
3.2991-3.417	0.1858	490	0.1603	2468	X-RAY DIFFRACTION	99
3.417-3.5538		0	0.1635	2939	X-RAY DIFFRACTION	99
3.5538-3.7155		0	0.1673	2945	X-RAY DIFFRACTION	98
3.7155-3.9113	0.1721	410	0.146	2509	X-RAY DIFFRACTION	99
3.9113-4.1562		0	0.1343	2997	X-RAY DIFFRACTION	99
4.1562-4.4769	0.138	383	0.1268	2587	X-RAY DIFFRACTION	100
4.4769-4.9271		0	0.1177	3015	X-RAY DIFFRACTION	100
4.9271-5.6392		0	0.1525	2972	X-RAY DIFFRACTION	100
5.6392-7.1013	0.2007	297	0.1938	2720	X-RAY DIFFRACTION	100
7.1013-49.049	0.1529	160	0.2075	2881	X-RAY DIFFRACTION	100

Refinement TLS params.

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

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.0727	-0.0022	-0.1185	0.0292	-0.0148	0.0642	-0.0293	0.036	0.0123	0.0121	0.147	-0.0753	0.0038	0.002	-0	0.1588	0.0241	-0.0302	0.12	0.007	0.1389	55.0611	78.015	37.1529
2	-0.002	0.0241	0.0275	0.0082	0.0042	0.0305	0.0231	-0.0893	0.0483	0.01	-0.1545	0.1538	0.0315	0.0599	-0.0131	0.092	-0.0405	0.0143	0.1669	0.0179	0.1744	45.137	68.5163	31.5475
3	0.1151	-0.0809	-0.1098	0.0579	0.1067	0.2752	-0.0234	-0.0084	0.002	-0.0241	0.0224	0.0324	0.001	-0.0136	-0	0.0462	0.0064	-0.0225	0.0516	0.0127	0.0452	52.2472	82.4851	26.6661
4	0.042	0.0188	-0.0262	0.031	0.0165	0.017	-0.0432	0.0656	0.0037	-0.0195	0.0965	-0.0749	-0.0009	-0.0247	0.001	0.0867	-0.001	0.0132	0.0647	0.0276	0.0582	55.7375	89.0487	25.1429
5	0.0702	-0.0219	-0.1346	0.0096	-0.0062	0.0423	-0.1327	-0.003	-0.0366	0.2158	0.1375	0.0553	0.0142	-0.0272	-0	0.1794	0.0233	-0.035	0.1408	0.0014	0.1439	42.5978	95.8775	52.6534
6	0.0052	0.0052	0.0181	0.0056	-0.0091	-0.0147	0.0591	-0.0937	0.013	-0.0786	-0.093	-0.1355	-0.0082	-0.0941	0	0.1536	0.0049	0.0252	0.1185	0.0272	0.1324	39.2754	107.9606	44.6203
7	0.0742	-0.0559	-0.1278	0.1258	0.1039	0.077	-0.0078	-0.0007	0.0025	-0.0056	0.0111	0.025	0.0084	-0.0183	0	0.1039	0.0158	-0.0123	0.1163	0.0203	0.0986	31.5584	94.0163	48.9959
8	-0.0084	0.0373	-0.0063	0.0079	0.0115	0.0362	-0.0516	0.0457	-0.0103	0.0357	0.0447	0.0106	-0.0255	0.0029	0	0.1005	0.0078	-0.0055	0.1401	0.0329	0.1418	28.5623	87.1884	51.0226
9	0.0605	0.1424	0.0366	0.0468	0.0207	0.0056	-0.0338	-0.0315	-0.003	-0.0316	-0.0552	-0.0103	-0.0161	0.2213	0	0.166	0.0377	0.0379	0.1409	0.0145	0.1251	64.033	125.3175	69.8889
10	0.0031	-0.0141	-0.0034	0.0048	0.0162	0.0434	0.1129	0.0699	0.1385	-0.0628	0.1113	-0.137	-0.0368	-0.1726	0.0028	0.1348	-0.015	0.0005	0.1727	0.0214	0.1272	57.1778	132.3049	58.7474
11	0.0811	0.1046	0.0018	0.0022	-0.1596	0.0794	-0.012	0.0152	0.0169	-0.0258	0.0223	-0.0189	-0.0468	0.0053	0	0.1393	0.0237	0.0197	0.1092	0.0065	0.126	62.4442	136.3099	73.8422
12	0.0317	-0.0158	0.0287	0.0407	-0.0225	0.001	0.0279	-0.0415	0.0351	-0.0369	0.0095	0.0057	-0.0911	0.0366	0	0.1074	-0.0022	0.0209	0.1217	0.0084	0.1351	64.7253	137.5434	81.0783
13	0.0354	-0.0088	0.0749	0.0366	0.0171	0.0487	-0.1127	0.0056	0.0356	-0.0898	0.1353	0.0638	-0.0197	0.0086	-0	0.1666	-0.0226	0.0056	0.1404	-0.0045	0.1519	39.7713	80.9499	102.4207
14	0.0101	0.0092	-0.0127	-0.0039	-0.0018	-0.0089	0.1015	0.141	-0.0412	0.1327	-0.1111	0.0314	-0.0008	-0.035	0	0.1666	-0.0221	-0.0083	0.1306	0.0357	0.1573	32.1514	71.0469	110.4138
15	0.1425	0.0216	0.1358	0.0879	0.0118	0.2725	0.0171	-0.0077	0.0026	0.0193	0.0397	0.0502	-0.0038	-0.0518	0.4325	0.0854	-0.0061	0.014	0.1091	0.0154	0.1139	30.3034	86.6683	106.0157
16	0.0179	-0.0146	0.0422	0.0107	-0.0337	0.0392	-0.0737	0.0287	-0.039	0.0505	0.1264	0.0439	-0.0234	-0.0182	-0	0.1257	0.0062	0.0022	0.13	0.0216	0.1504	29.969	94.2284	103.9902
17	0.0931	0.115	0.0421	0.0289	0.0497	0.0209	-0.077	0.0168	-0.0129	-0.017	0.0158	-0.005	0.1656	-0.0666	0	0.1733	0.035	0.0168	0.1228	0.0308	0.115	45.933	112.8364	85.0791
18	0.0065	-0.012	0.0176	0.0512	-0.0048	0.2249	0.1462	-0.0539	-0.1289	-0.0112	0.0844	0.0481	-0.2078	0.0848	0.0177	0.1802	-0.0037	0.0006	0.1044	-0.0134	0.1302	41.9774	121.7237	96.3738
19	0.1221	0.1742	-0.1296	0.0001	0.0598	0.0946	0.0123	0.0062	-0.0198	-0.013	0.0074	0.0047	-0.0121	-0.0409	-0.049	0.0592	0.0362	0.0002	0.0345	0.0259	0.0604	36.3351	118.3118	81.3326
20	0.0081	0.0323	-0.0227	0.0128	0.0398	0.0265	-0.0357	0.0199	0.0534	-0.0516	0.0334	0.0695	0.0578	-0.0886	-0	0.1482	0.0052	-0.0195	0.1722	0.0285	0.1471	34.2162	116.7265	73.9669
21	-0.0211	-0.0111	0.105	0.0489	-0.0842	0.111	0.0033	0.0533	-0.0464	0.0724	0.1204	-0.1174	0.0086	0.0288	-0	0.1635	-0.0377	0.0042	0.1596	-0.0031	0.194	57.9469	93.0346	117.9783
22	-0.0175	-0.023	-0.0135	0.0114	-0.0006	-0.0032	0.0624	0.0184	0.1239	-0.1482	-0.0925	0.1334	0.0478	0.1038	0.0001	0.1346	0.0414	-0.0068	0.1172	0.0015	0.173	52.1708	105.6039	123.4742
23	0.1805	0.0632	0.0744	0.0603	-0.0369	0.1281	-0.0388	0.0034	0.0109	0.0414	0.0246	0.021	-0.0133	0.001	0	0.0623	0.0062	0.0132	0.0306	-0.0048	0.0422	53.6508	89.913	128.4435
24	0.0293	-0.0115	0.043	0.0088	-0.0079	0.0112	0.0087	0.0531	-0.0651	0.0728	0.0539	-0.0092	-0.0023	0.0156	-0	0.1516	0.0095	-0.0116	0.1215	0.0073	0.1137	54.2534	82.4041	130.1647

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 1:71)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 72:104)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 105:268)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 269:307)
5	X-RAY DIFFRACTION	5	(CHAIN B AND RESID 1:71)
6	X-RAY DIFFRACTION	6	(CHAIN B AND RESID 72:104)
7	X-RAY DIFFRACTION	7	(CHAIN B AND RESID 105:268)
8	X-RAY DIFFRACTION	8	(CHAIN B AND RESID 269:307)
9	X-RAY DIFFRACTION	9	(CHAIN C AND RESID 1:71)
10	X-RAY DIFFRACTION	10	(CHAIN C AND RESID 72:104)
11	X-RAY DIFFRACTION	11	(CHAIN C AND RESID 105:268)
12	X-RAY DIFFRACTION	12	(CHAIN C AND RESID 269:307)
13	X-RAY DIFFRACTION	13	(CHAIN D AND RESID 1:71)
14	X-RAY DIFFRACTION	14	(CHAIN D AND RESID 72:104)
15	X-RAY DIFFRACTION	15	(CHAIN D AND RESID 105:268)
16	X-RAY DIFFRACTION	16	(CHAIN D AND RESID 269:307)
17	X-RAY DIFFRACTION	17	(CHAIN E AND RESID 1:71)
18	X-RAY DIFFRACTION	18	(CHAIN E AND RESID 72:104)
19	X-RAY DIFFRACTION	19	(CHAIN E AND RESID 105:268)
20	X-RAY DIFFRACTION	20	(CHAIN E AND RESID 269:307)
21	X-RAY DIFFRACTION	21	(CHAIN F AND RESID 1:71)
22	X-RAY DIFFRACTION	22	(CHAIN F AND RESID 72:104)
23	X-RAY DIFFRACTION	23	(CHAIN F AND RESID 105:268)
24	X-RAY DIFFRACTION	24	(CHAIN F AND RESID 269:307)

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