PDB-6qne: Y102G mutated sulfur oxygenase reductase from Acidianus ambivalens

ID or keywords:

Entry

Database: PDB / ID: 6qne

Title

Y102G mutated sulfur oxygenase reductase from Acidianus ambivalens

Components

Sulfur oxygenase/reductase

Keywords

OXIDOREDUCTASE / SULFUR OXYGENASE REDUCTASE / 2-HIS-1-CARBOXYLATE FACIAL TRIAD / CYSTEINE PERSULPHURATION / BIOGEOCHEMICAL SULFUR CYCLE

Function / homology

sulfur oxygenase/reductase /

sulfur oxygenase/reductase activity / Sulphur oxygenase reductase / Sulphur oxygenase reductase / Dimeric alpha-beta barrel /

metal ion binding /

cytoplasm /

: /

Sulfur oxygenase/reductase

Function and homology information

Biological species

Acidianus ambivalens (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.8 Å

Authors

Frazao, C. / Klezin, A. / Poell, U.

Funding support

Portugal,

Germany, 2items

Citation

Journal: To Be Published
Title: Multiple sulfane modifications in active-site cysteine thiols of two sulfur oxygenase reductases and analysis of substrate/product channels
Authors: Frazao, C. / Klezin, A.

History

Deposition	Feb 11, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 4, 2020	Provider: repository / Type: Initial release
Revision 1.1	Jan 24, 2024	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 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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6qne.cif.gz	750.2 KB	Display	PDBx/mmCIF format
PDB format	pdb6qne.ent.gz	626.1 KB	Display	PDB format
PDBx/mmJSON format	6qne.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qn/6qne ftp://data.pdbj.org/pub/pdb/validation_reports/qn/6qne	HTTPS FTP

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Related structure data

Related structure data	6qjcC 6qkaC 6qkmC 6qmvSC 6qo0C 6qpaC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2yaw-1 2yav-1 6qjc-1 6m35-1 6qmv-1 6qkm-1 2yax-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

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

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

1

A: Sulfur oxygenase/reductase

C: Sulfur oxygenase/reductase

D: Sulfur oxygenase/reductase

hetero molecules

A: Sulfur oxygenase/reductase

C: Sulfur oxygenase/reductase

D: Sulfur oxygenase/reductase

hetero molecules

A: Sulfur oxygenase/reductase

C: Sulfur oxygenase/reductase

D: Sulfur oxygenase/reductase

hetero molecules

A: Sulfur oxygenase/reductase

C: Sulfur oxygenase/reductase

D: Sulfur oxygenase/reductase

hetero molecules

B: Sulfur oxygenase/reductase

E: Sulfur oxygenase/reductase

F: Sulfur oxygenase/reductase

hetero molecules

B: Sulfur oxygenase/reductase

E: Sulfur oxygenase/reductase

F: Sulfur oxygenase/reductase

hetero molecules

B: Sulfur oxygenase/reductase

E: Sulfur oxygenase/reductase

F: Sulfur oxygenase/reductase

hetero molecules

B: Sulfur oxygenase/reductase

E: Sulfur oxygenase/reductase

F: Sulfur oxygenase/reductase

hetero molecules

defined by author&software
Evidence: microscopy
872 kDa, 24 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_755	-x+2,-y,z	1
crystal symmetry operation	3_645	-y+1,x-1,z	1
crystal symmetry operation	4_665	y+1,-x+1,z	1
crystal symmetry operation	5_545	x+1/2,y-1/2,z+1/2	1
crystal symmetry operation	6_655	-x+3/2,-y+1/2,z+1/2	1
crystal symmetry operation	7_645	-y+3/2,x-1/2,z+1/2	1
crystal symmetry operation	8_555	y+1/2,-x+1/2,z+1/2	1

Unit cell

Length a, b, c (Å)	161.321, 161.321, 154.004
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	79
Space group name H-M	I4

#1: Protein	Sulfur oxygenase/reductase / / Sulfur oxygenase reductase / SOR Mass: 36274.816 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Acidianus ambivalens (archaea) / Gene: sor / Production host: Escherichia coli (E. coli) / References: UniProt: P29082, sulfur oxygenase/reductase
#2: Chemical	ChemComp-FE / FE (III) ION / Iron Mass: 55.845 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Fe / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 733 / 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: 2.3 Å³/Da / Density % sol: 46.41 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 4.6 / Details: 0.1 M sodium acetate pH 4.6, 2 M sodium formate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.97242 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 9, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97242 Å / Relative weight: 1
Reflection	Resolution: 1.8→65.33 Å / Num. obs: 179725 / % possible obs: 99.9 % / Redundancy: 3.87 % / B_iso Wilson estimate: 32 Å² / CC_1/2: 0.998 / R_pim(I) all: 0.008 / R_rim(I) all: 0.0246 / R_sym value: 0.0228 / Net I/σ(I): 11.58
Reflection shell	Resolution: 1.8→1.89 Å / Redundancy: 3.97 % / Mean I/σ(I) obs: 1.4 / Num. unique obs: 29116 / CC_1/2: 0.564 / R_pim(I) all: 0.028 / R_rim(I) all: 0.985 / R_sym value: 0.092 / % possible all: 99.1

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6QMV

6qmv

Resolution: 1.8→65.33 Å / SU ML: 0.24 / Cross valid method: THROUGHOUT / σ(F): 1.89 / Phase error: 22.9

	R_factor	Num. reflection	% reflection
R_free	0.2058	5877	1.7 %
R_work	0.1656	-	-
obs	0.1663	179725	95.59 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 1.8→65.33 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14748	0	6	733	15487

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.014	15576
X-RAY DIFFRACTION	f_angle_d	1.046	21025
X-RAY DIFFRACTION	f_dihedral_angle_d	13.855	5911
X-RAY DIFFRACTION	f_chiral_restr	0.043	2172
X-RAY DIFFRACTION	f_plane_restr	0.005	2718

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 (%)
1.7986-1.819	0.3654	205	0.3548	11088	X-RAY DIFFRACTION	94
1.819-1.8404	0.3413	176	0.3225	11614	X-RAY DIFFRACTION	97
1.8404-1.8628	0.3	167	0.3053	11362	X-RAY DIFFRACTION	96
1.8628-1.8864	0.3287	184	0.2912	11350	X-RAY DIFFRACTION	96
1.8864-1.9113	0.3091	196	0.3052	11386	X-RAY DIFFRACTION	96
1.9113-1.9374	0.3857	208	0.3202	11156	X-RAY DIFFRACTION	95
1.9374-1.9651	0.3033	199	0.2677	11391	X-RAY DIFFRACTION	96
1.9651-1.9945	0.311	177	0.2493	11343	X-RAY DIFFRACTION	96
1.9945-2.0256	0.2764	235	0.2425	11290	X-RAY DIFFRACTION	96
2.0256-2.0588	0.3053	168	0.2319	11181	X-RAY DIFFRACTION	95
2.0588-2.0943	0.2516	216	0.2155	11335	X-RAY DIFFRACTION	96
2.0943-2.1324	0.2491	189	0.2026	11544	X-RAY DIFFRACTION	98
2.1324-2.1734	0.2151	172	0.1894	11495	X-RAY DIFFRACTION	97
2.1734-2.2178	0.2136	216	0.185	11535	X-RAY DIFFRACTION	97
2.2178-2.266	0.2488	192	0.2017	11137	X-RAY DIFFRACTION	95
2.266-2.3187	0.2546	169	0.1713	11483	X-RAY DIFFRACTION	97
2.3187-2.3767	0.2106	217	0.1644	11468	X-RAY DIFFRACTION	97
2.3767-2.441	0.2061	201	0.1663	11276	X-RAY DIFFRACTION	96
2.441-2.5128	0.1953	224	0.1645	11190	X-RAY DIFFRACTION	95
2.5128-2.5939	0.2203	210	0.1618	11550	X-RAY DIFFRACTION	98
2.5939-2.6867	0.2181	214	0.1672	11425	X-RAY DIFFRACTION	97
2.6867-2.7942	0.2202	175	0.1628	11354	X-RAY DIFFRACTION	97
2.7942-2.9214	0.1942	223	0.1505	11364	X-RAY DIFFRACTION	96
2.9214-3.0754	0.1973	235	0.1542	11302	X-RAY DIFFRACTION	96
3.0754-3.2681	0.1983	185	0.1513	10979	X-RAY DIFFRACTION	93
3.2681-3.5204	0.1717	181	0.1384	11312	X-RAY DIFFRACTION	96
3.5204-3.8746	0.1792	189	0.1335	11154	X-RAY DIFFRACTION	94
3.8746-4.4352	0.1466	187	0.1197	10768	X-RAY DIFFRACTION	91
4.4352-5.5874	0.1447	193	0.1198	10966	X-RAY DIFFRACTION	93
5.5874-65.3746	0.199	174	0.1493	11151	X-RAY DIFFRACTION	94

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	0.7349	0.258	0.4412	0.2822	0.1388	0.2092	0.2299	-0.0607	-0.1282	-0.0232	0.1635	0.1157	-0.0326	-0.4481	0.0008	0.2498	-0.0174	-0.0021	0.2521	0.0666	0.2653	156.4683	28.3906	39.0582
2	0.4172	0.2219	0.1232	0.1146	0.0049	0.0361	0.0613	-0.0217	0.1454	-0.0681	0.0071	0.0812	-0.0514	-0.1803	0	0.2326	0.0047	-0.0172	0.2547	-0.0027	0.2221	149.1853	26.9178	33.9997
3	0.0713	-0.0204	-0.1421	0.3082	0.1013	0.3567	-0.0203	-0.1484	-0.1121	0.0755	0.098	-0.1545	0.2538	0.1187	0.0001	0.2999	-0.0081	-0.004	0.2786	0.021	0.2974	171.8166	22.3282	44.2062
4	0.1271	0.2282	0.0151	0.3329	-0.0004	-0.0306	-0.0327	0.1141	0.1516	-0.0146	-0.0264	0.0882	-0.1067	0.0963	-0	0.3037	-0.0019	-0.0062	0.2659	0.0341	0.2565	152.8741	34.7136	26.8068
5	-0.017	-0.004	0.0056	0.1153	-0.1316	0.068	0.0551	-0.0167	0.3074	-0.0198	-0.2358	-0.5725	0.0649	-0.0273	-0.0004	0.4867	-0.0091	-0.0007	0.4006	-0.0144	0.4189	143.4487	37.6542	36.6861
6	0.1789	-0.0938	0.2703	0.3291	0.3316	0.3682	-0.0593	-0.0674	-0.0593	-0.0198	-0.1277	0.062	-0.1084	-0.1525	-0	0.2407	-0.0194	0.0003	0.2787	0.0166	0.2455	159.5794	33.603	34.3415
7	0.3198	0.0472	0.1853	0.3456	0.1481	0.1187	0.0032	0.1067	0.0638	-0.131	-0.0944	0.1833	-0.0336	-0.0646	-0	0.2536	0.0205	-0.0002	0.2616	0.0099	0.2019	157.3591	9.4569	15.4598
8	0.2373	0.3917	0.0856	0.0319	-0.2747	0.6052	-0.0004	0.0801	-0.0189	-0.0578	-0.0269	0.0323	-0.084	0.0887	0.0001	0.2147	-0.0168	0.0274	0.2252	0.0185	0.1888	170.3852	26.199	24.0511
9	0.3182	0.0986	0.089	0.197	0.2271	0.147	-0.0706	0.107	-0.0607	0.0749	-0.1105	0.171	-0.0112	-0.2297	-0.0003	0.3289	0.0103	0.0244	0.3071	0.0179	0.2959	149.574	46.3343	39.8895
10	0.5045	0.1452	0.2117	0.7395	-0.11	0.4446	0.0258	0.1091	-0.031	-0.0209	-0.0139	-0.1084	-0.0503	0.1339	-0	0.2583	-0.0212	0.0232	0.2571	0.0084	0.222	176.1281	26.9374	27.4231
11	0.31	-0.0965	0.1429	0.3517	0.1986	0.2029	0.0316	0.0432	0.0063	0.0156	-0.0463	0.0982	-0.1246	-0.0722	0	0.2118	-0.0179	0.0003	0.2381	-0.0054	0.2013	159.0232	22.8161	27.9849
12	0.3707	0.3685	-0.2228	0.292	0.0142	0.7546	-0.1767	0.1807	0.4251	-0.1738	0.1643	-0.0418	-0.0065	-0.0332	0	0.2532	-0.0474	-0.0286	0.2658	0.0421	0.254	121.3212	83.6173	28.7649
13	0.0082	-0.0928	0.0407	0.4471	-0.2704	0.0566	-0.0558	-0.1645	0.0536	0.0131	0.0335	-0.0702	-0.0746	0.0391	0	0.2452	-0.0307	0.0034	0.2586	-0.0409	0.2594	128.837	88.626	26.2561
14	0.2182	0.0696	0.0962	0.0664	0.1572	0.3313	0.0233	0.1869	-0.0964	-0.3522	-0.0047	-0.1042	0.219	-0.0613	-0.0001	0.3013	0.0071	0.0199	0.305	-0.0066	0.2932	114.2636	68.9861	26.118
15	0.2068	0.095	-0.175	0.1117	-0.1845	0.1518	0.1313	0.0035	0.1369	0.0133	-0.0942	-0.0294	-0.2853	0.0104	0	0.2934	-0.0386	0.002	0.2976	-0.0478	0.3066	133.2611	90.5604	35.8896
16	0.065	0.0368	-0.0061	0.0201	-0.0053	0.023	-0.1909	-0.0992	0.0097	0.5251	-0.1986	0.5046	0.1921	-0.1677	0.0019	0.3589	-0.0366	0.0841	0.4554	-0.0263	0.3993	119.6778	95.7776	32.467
17	0.3847	0.1692	-0.3893	0.0458	0.0124	0.3502	0.1049	-0.1031	0.0187	-0.0713	0.0581	-0.0171	0.0131	-0.0154	0.0001	0.2111	-0.0091	-0.0011	0.2488	-0.0077	0.2611	128.7678	78.7497	31.5326
18	0.195	0.0963	-0.2016	0.2048	-0.0841	0.1752	0.2461	-0.5524	-0.1993	0.2476	-0.055	0.0489	-0.1945	0.3816	0.0003	0.2326	-0.0199	-0.0159	0.3804	-0.0268	0.3224	145.7711	74.0269	8.8348
19	0.2816	0.182	0.1359	0.2112	-0.455	0.0937	0.0087	-0.0192	-0.0132	-0.0003	0.0529	-0.0916	-0.0911	0.0584	0	0.1798	0.0278	-0.0174	0.204	-0.019	0.2083	133.9673	66.0038	28.2518
20	0.5129	-0.0671	-0.0773	0.2809	-0.119	0.5638	0.0991	-0.0067	0.1577	-0.0975	0.02	-0.0481	-0.1854	0.005	0.0001	0.2894	-0.0148	-0.007	0.2742	-0.0198	0.2995	124.0881	91.009	45.165
21	0.4725	-0.055	-0.2485	0.1481	0.3055	0.3405	-0.055	-0.0134	-0.0854	0.0207	0.057	-0.065	0.0397	0.0182	0	0.2128	0.0069	-0.0084	0.2151	-0.0097	0.2175	128.2926	62.8282	29.7479
22	0.0153	0.0355	-0.0599	0.108	-0.1503	0.114	-0.3028	0.1155	0.09	-0.0938	0.2448	-0.099	-0.2923	0.0572	-0.0005	0.2256	-0.0227	0.002	0.2246	-0.0361	0.3243	138.9565	81.4567	22.6314
23	0.5814	0.034	-0.591	0.1557	-0.1743	0.4123	0.0005	-0.0125	-0.0488	-0.4051	-0.1695	-0.1533	0.1305	0.2288	-0	0.3027	0.0759	0.0443	0.2716	0.0529	0.3086	142.3546	44.4896	68.8502
24	0.2188	0.133	0.0644	0.2342	0.2607	0.2573	-0.0759	0.1165	-0.0198	-0.1995	0.0507	0.2092	0.154	-0.093	-0.0001	0.3137	-0.0064	0.0169	0.2798	0.0181	0.2675	145.7427	49.1027	61.4968
25	0.2646	0.3031	0.1711	0.3163	0.1455	0.1032	0.0663	-0.1584	-0.047	0.0108	-0.0033	-0.268	-0.1005	0.1749	0	0.2539	0.0325	0.0052	0.2317	0.0211	0.2673	144.3717	39.1687	83.9834
26	0.4579	0.0468	-0.2959	-0.0307	-0.0241	0.1564	-0.0107	0.3537	0.0565	-0.0942	0.0269	0.0868	-0.2529	-0.3333	-0	0.3287	0.0136	0.0169	0.3283	0.0495	0.323	137.2126	55.2887	59.5125
27	0.0285	-0.0384	-0.0308	0.0215	0.0208	0.0265	-0.0777	-0.5626	-0.1678	0.1704	-0.2414	0.0789	-0.0827	0.0777	0.0008	0.5124	-0.0921	0.0473	0.5668	0.0889	0.433	137.764	40.0267	57.3131
28	0.4239	0.2907	0.4045	0.1297	0.0393	0.1231	-0.0172	0.1472	-0.0392	-0.0416	0.0949	-0.0611	-0.0148	0.035	0.0001	0.2785	0.0106	0.0291	0.2425	0.0209	0.2744	143.4007	52.7578	72.2204
29	0.6497	-0.0702	0.0909	0.0231	0.003	0.075	-0.1216	0.3962	0.2493	-0.3719	0.2559	0.5815	-0.2054	0.094	0.0362	0.316	0.0168	-0.0133	0.1469	0.0571	0.3364	166.5575	66.7858	73.6577
30	0.1249	-0.2284	-0.0954	0.0398	0.0436	0.1712	0.011	0.0418	0.037	-0.0428	-0.0126	0.036	-0.1788	0.034	-0	0.249	0.0336	0.0136	0.1911	0.0076	0.2526	144.8977	59.027	83.2969
31	0.5673	0.1151	0.0753	0.2552	0.2399	0.1148	-0.0866	0.1717	-0.0171	-0.31	0.0769	-0.0604	-0.0249	-0.0089	-0.0002	0.3061	0.0348	0.0152	0.2736	0.0343	0.2624	126.0448	47.3363	59.83
32	0.3144	-0.4028	0.3162	0.4295	-0.5458	0.2484	0.0467	-0.0472	0.0294	0.0273	-0.0133	0.0106	-0.163	0.0138	-0	0.2243	0.0228	0.0217	0.2263	-0.0077	0.2672	142.8004	56.0007	89.3556
33	0.3225	0.3566	0.2207	0.2362	0.2422	0.262	-0.0478	0.0736	-0.119	0.0446	-0.0101	-0.0855	-0.2659	-0.0061	-0.0001	0.2353	0.0208	0.0295	0.2393	0.012	0.2746	149.532	54.4122	71.956
34	0.5767	0.144	0.3161	0.1243	0.036	0.244	0.1259	-0.2731	-0.1338	-0.0465	-0.1769	-0.3986	0.0893	0.0109	0	0.2492	-0.0377	0.001	0.2863	0.0708	0.2609	179.0234	36.9459	52.3511
35	0.3404	-0.0876	0.2945	0.0648	-0.1018	0.0797	0.1389	-0.0075	-0.1504	-0.0479	-0.0456	0.0326	-0.1439	0.2423	0	0.2478	-0.0231	0.0181	0.2885	-0.0002	0.2946	187.8346	42.3881	54.5736
36	0.1855	-0.0086	-0.1466	0.4171	0.263	0.2972	-0.0635	-0.124	0.1173	0.2935	0.0092	0.1096	0.0526	-0.2127	-0	0.3378	-0.009	0.0201	0.2688	0.0031	0.2824	162.1536	35.588	55.2017
37	0.1102	-0.0987	-0.0153	0.2213	0.1619	0.1016	-0.0226	0.1164	0.0257	-0.1367	0.0387	-0.1414	0.0764	0.2218	0	0.3084	-0.0371	0.0287	0.3252	0.0037	0.3067	189.0822	44.1881	45.5077
38	0.0402	0.0531	0.0101	0.0208	0.0049	0.0032	0.2409	0.3655	-0.1912	0.0805	0.1857	0.1194	0.1905	-0.611	-0.0004	0.4385	0.0261	-0.0969	0.5817	-0.0446	0.4823	186.3949	29.2155	49.1969
39	0.4356	0.1696	0.0959	0.1861	0.364	0.4018	-0.0768	0.0009	-0.0032	0.0056	0.14	0.0919	-0.0419	0.0435	0	0.2666	-0.0323	0.0187	0.2287	0.0329	0.2543	176.6018	46.4699	48.7354
40	0.126	-0.0311	0.0008	0.1825	0.1277	0.0862	-0.0844	0.0991	0.0669	-0.1031	0.1415	-0.1417	-0.2064	0.5349	0.0009	0.3366	-0.0798	0.0281	0.2929	0.0138	0.3406	178.686	62.5642	71.8254
41	0.1116	-0.0255	0.4559	0.0916	-0.4568	0.207	-0.0168	-0.062	0.1025	-0.076	0.0252	-0.0553	0.014	0.0857	-0	0.2711	-0.0025	0.0294	0.1997	0.0165	0.2074	167.1926	54.8477	51.8313
42	-0.0708	0.1431	0.1377	0.5261	0.4718	0.2936	0.0316	-0.0444	-0.0832	0.003	0.1558	-0.0933	0.0859	0.0967	-0	0.2809	0.0062	0.0175	0.2525	0.0055	0.2526	187.4624	35.6265	35.5765
43	0.1134	0.0845	-0.434	0.0124	-0.0322	0.3961	0.0117	0.013	0.0553	-0.0498	-0.0271	0.0111	-0.0504	-0.0097	-0	0.2628	0.0027	0.0094	0.2254	0.0147	0.2513	160.5957	52.6989	50.3027
44	0.3528	-0.2225	-0.1485	0.2243	0.2599	0.2702	0.0417	0.0027	0.07	0.0467	0.0014	-0.0877	0.0281	0.0212	0	0.25	-0.0179	-0.0003	0.2438	0.0314	0.2176	177.7118	49.0144	57.2867
45	0.1308	0.0869	0.2185	0.3926	0.1931	0.2739	-0.1091	-0.2682	0.2095	-0.0933	0.03	0.002	-0.1502	-0.0215	-0.0002	0.2995	0.0665	-0.0486	0.2324	-0.0573	0.2931	114.8363	46.8157	11.8464
46	0.0164	-0.2216	-0.1043	0.2119	0.1646	0.2779	-0.0236	-0.1251	-0.1095	0.084	0.0446	0.0607	0.038	-0.1857	-0.0001	0.2957	0.0322	-0.0028	0.2956	-0.0165	0.2648	120.1873	48.6687	18.3914
47	0.2505	-0.0664	-0.0643	0.103	-0.183	0.1407	0.0581	0.0632	0.1478	-0.1902	0.0314	-0.0817	-0.1104	0.198	-0	0.2874	0.0277	0.0016	0.2847	-0.0174	0.3051	110.7322	50.4264	-3.416
48	0.4216	0.2329	-0.1173	0.1253	0.1044	0.2554	0.1547	-0.2234	-0.0583	0.1683	-0.1047	0.1139	0.0052	0.1139	-0	0.2842	0.0274	-0.017	0.2521	0.0189	0.2733	123.0862	38.0066	21.6365
49	0.0197	0.0086	0.0199	0.0531	0.0351	0.0232	-0.0689	-0.2594	0.0575	-0.1798	0.2433	-0.1236	0.2419	-0.2252	0.0003	0.4462	0.004	-0.1129	0.3681	0.0152	0.4173	109.1117	44.3042	23.4818
50	0.2217	0.1738	0.2469	0.2035	-0.1999	0.1784	0.1637	-0.1963	-0.0125	-0.0125	-0.1442	0.0062	-0.0095	0.0591	-0	0.2283	0.0383	0.0007	0.2378	-0.0406	0.2472	122.3719	42.8612	8.7834
51	0.2571	0.2414	0.1423	0.5046	0.0945	0.1359	0.1608	-0.3901	-0.557	0.4127	-0.2775	0.0457	0.0935	-0.0455	0.0054	0.1935	0.0435	-0.0259	0.2787	0.0161	0.3305	143.4357	61.8297	7.5481
52	0.3915	-0.2074	-0.0334	0.1079	0.0565	0.0601	0.0137	0.0345	-0.0716	0.0919	-0.0453	-0.0132	-0.0025	0.0903	-0	0.1945	0.0359	0.0211	0.1772	-0.0264	0.1943	129.7596	44.119	-2.1794
53	0.4779	0.3324	-0.093	0.2385	0.0658	0.0868	0.031	-0.191	0.0966	0.0813	-0.0133	-0.0491	0.0103	0.1197	0.0001	0.2632	0.019	-0.0224	0.2423	-0.0106	0.2713	111.6954	30.6901	21.1599
54	0.3376	0.0994	0.1477	0.6328	-0.3038	0.1508	-0.0156	0.1208	-0.0485	-0.0835	0.0136	-0.0226	0.0275	0.1641	0	0.2391	0.0303	0.0138	0.2418	-0.0386	0.2345	126.0301	43.0024	-8.3747
55	0.197	0.2404	-0.0805	0.1683	0.12	0.3895	0.0222	0.0716	0.0132	-0.017	-0.0504	-0.0555	0.0937	0.2368	-0.0004	0.2363	0.0339	0.0083	0.2215	-0.0236	0.2533	126.8515	49.9384	9.0546
56	0.6232	-0.0078	-0.3571	0.2742	-0.2037	0.2755	0.1456	0.095	0.0851	-0.063	0.1674	0.1609	0.3476	-0.3259	0.0003	0.2634	-0.0336	-0.0427	0.2949	0.0547	0.297	105.2812	65.9291	41.9671
57	0.2043	0.4037	0.0023	0.4983	0.1648	0.0918	-0.005	-0.006	-0.0531	-0.1465	0.0109	0.0692	0.1563	0.0839	-0	0.2692	0.0125	0.0109	0.2378	0.0171	0.254	101.3532	59.986	46.8845
58	0.2127	-0.1766	-0.2049	0.3781	-0.0145	0.4596	0.0191	0.0134	0.1731	0.021	-0.0167	0.1121	-0.282	-0.1536	-0	0.3185	-0.0064	0.0106	0.2893	-0.0163	0.2874	105.3523	81.393	37.2371
59	0.4432	0.3774	-0.1413	0.2705	-0.1083	0.0034	0.02	-0.0171	-0.2537	0.1191	-0.1017	-0.0547	0.1279	-0.0687	0.0001	0.2698	0.0324	-0.0014	0.2831	0.0255	0.2704	110.2919	55.2066	51.7211
60	0.1078	0.0439	0.0707	0.0198	0.0091	0.0461	-0.0206	-0.19	0.0547	-0.2842	0.4941	-0.1798	0.1205	0.1966	0.0001	0.4996	-0.0202	0.1066	0.5109	-0.0813	0.4506	106.5332	54.4456	35.9106
61	0.5313	-0.4722	-0.5737	-0.2612	0.0725	0.1146	-0.1374	0.0757	-0.11	0.0297	0.0166	0.0418	0.0899	-0.0064	-0	0.2726	-0.0084	0.0069	0.2472	0.0011	0.2518	101.6185	70.0021	53.3791
62	0.1136	-0.0147	0.0144	0.014	-0.0326	0.1144	-0.0723	-0.3221	-0.0761	0.2979	-0.0015	-0.2119	-0.0008	0.3437	-0.0002	0.318	0.0224	-0.0052	0.3443	0.0182	0.2318	88.7605	74.8125	70.1523
63	0.203	0.3132	0.0711	0.1883	-0.1282	0.3158	-0.1038	0.1082	-0.0259	0.0908	0.0935	0.0036	-0.0187	0.0991	0	0.2026	0.0032	-0.0199	0.2027	-0.0144	0.1956	108.2225	80.5291	56.9819
64	0.6245	-0.1974	-0.2624	0.1937	0.4466	0.2693	-0.0974	0.0014	-0.2002	0.0181	0.0815	0.006	0.0832	-0.0146	0.0001	0.2726	0.0079	-0.0013	0.2621	-0.0077	0.2656	119.4532	55.1005	43.0265
65	0.496	-0.2474	0.056	0.2972	-0.0588	0.2419	0.028	-0.0343	0.0609	0.0611	0.0065	-0.0169	-0.052	0.0469	-0	0.2263	-0.0109	-0.0091	0.227	-0.0064	0.2128	110.6732	85.5627	53.7021
66	0.1172	-0.1386	-0.0832	0.1665	-0.0379	0.1485	-0.0521	0.0633	-0.0224	0.1504	0.0892	0.0133	0.0053	-0.1175	0.0001	0.1778	-0.0017	0.0016	0.2025	-0.0042	0.1677	101.1227	70.2968	53.0589

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 2:21)
2	X-RAY DIFFRACTION	2	(chain A and resid 22:49)
3	X-RAY DIFFRACTION	3	(chain A and resid 50:73)
4	X-RAY DIFFRACTION	4	(chain A and resid 74:88)
5	X-RAY DIFFRACTION	5	(chain A and resid 89:103)
6	X-RAY DIFFRACTION	6	(chain A and resid 104:123)
7	X-RAY DIFFRACTION	7	(chain A and resid 124:150)
8	X-RAY DIFFRACTION	8	(chain A and resid 151:202)
9	X-RAY DIFFRACTION	9	(chain A and resid 203:239)
10	X-RAY DIFFRACTION	10	(chain A and resid 240:287)
11	X-RAY DIFFRACTION	11	(chain A and resid 288:308)
12	X-RAY DIFFRACTION	12	(chain B and resid 2:22)
13	X-RAY DIFFRACTION	13	(chain B and resid 23:49)
14	X-RAY DIFFRACTION	14	(chain B and resid 50:75)
15	X-RAY DIFFRACTION	15	(chain B and resid 76:98)
16	X-RAY DIFFRACTION	16	(chain B and resid 99:104)
17	X-RAY DIFFRACTION	17	(chain B and resid 105:128)
18	X-RAY DIFFRACTION	18	(chain B and resid 129:149)
19	X-RAY DIFFRACTION	19	(chain B and resid 150:199)
20	X-RAY DIFFRACTION	20	(chain B and resid 200:241)
21	X-RAY DIFFRACTION	21	(chain B and resid 242:296)
22	X-RAY DIFFRACTION	22	(chain B and resid 297:308)
23	X-RAY DIFFRACTION	23	(chain C and resid 2:21)
24	X-RAY DIFFRACTION	24	(chain C and resid 22:48)
25	X-RAY DIFFRACTION	25	(chain C and resid 49:75)
26	X-RAY DIFFRACTION	26	(chain C and resid 76:98)
27	X-RAY DIFFRACTION	27	(chain C and resid 99:105)
28	X-RAY DIFFRACTION	28	(chain C and resid 106:130)
29	X-RAY DIFFRACTION	29	(chain C and resid 131:150)
30	X-RAY DIFFRACTION	30	(chain C and resid 151:201)
31	X-RAY DIFFRACTION	31	(chain C and resid 202:241)
32	X-RAY DIFFRACTION	32	(chain C and resid 242:288)
33	X-RAY DIFFRACTION	33	(chain C and resid 289:308)
34	X-RAY DIFFRACTION	34	(chain D and resid 2:22)
35	X-RAY DIFFRACTION	35	(chain D and resid 23:47)
36	X-RAY DIFFRACTION	36	(chain D and resid 48:73)
37	X-RAY DIFFRACTION	37	(chain D and resid 74:99)
38	X-RAY DIFFRACTION	38	(chain D and resid 100:106)
39	X-RAY DIFFRACTION	39	(chain D and resid 107:127)
40	X-RAY DIFFRACTION	40	(chain D and resid 128:150)
41	X-RAY DIFFRACTION	41	(chain D and resid 151:201)
42	X-RAY DIFFRACTION	42	(chain D and resid 202:241)
43	X-RAY DIFFRACTION	43	(chain D and resid 242:288)
44	X-RAY DIFFRACTION	44	(chain D and resid 289:308)
45	X-RAY DIFFRACTION	45	(chain E and resid 2:21)
46	X-RAY DIFFRACTION	46	(chain E and resid 22:50)
47	X-RAY DIFFRACTION	47	(chain E and resid 51:75)
48	X-RAY DIFFRACTION	48	(chain E and resid 76:98)
49	X-RAY DIFFRACTION	49	(chain E and resid 99:105)
50	X-RAY DIFFRACTION	50	(chain E and resid 106:128)
51	X-RAY DIFFRACTION	51	(chain E and resid 129:149)
52	X-RAY DIFFRACTION	52	(chain E and resid 150:201)
53	X-RAY DIFFRACTION	53	(chain E and resid 202:241)
54	X-RAY DIFFRACTION	54	(chain E and resid 242:288)
55	X-RAY DIFFRACTION	55	(chain E and resid 289:308)
56	X-RAY DIFFRACTION	56	(chain F and resid 2:21)
57	X-RAY DIFFRACTION	57	(chain F and resid 22:50)
58	X-RAY DIFFRACTION	58	(chain F and resid 51:75)
59	X-RAY DIFFRACTION	59	(chain F and resid 76:98)
60	X-RAY DIFFRACTION	60	(chain F and resid 99:106)
61	X-RAY DIFFRACTION	61	(chain F and resid 107:137)
62	X-RAY DIFFRACTION	62	(chain F and resid 138:152)
63	X-RAY DIFFRACTION	63	(chain F and resid 153:198)
64	X-RAY DIFFRACTION	64	(chain F and resid 199:241)
65	X-RAY DIFFRACTION	65	(chain F and resid 242:287)
66	X-RAY DIFFRACTION	66	(chain F and resid 288:308)

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