PDB-2yax: IODOACETAMIDE INHIBITED SULFUR OXYGENASE REDUCTASE

ID or keywords:

Entry

Database: PDB / ID: 2yax

Title

IODOACETAMIDE INHIBITED SULFUR OXYGENASE REDUCTASE

Components

(SULFUR OXYGENASE/REDUCTASE) x 2

Keywords

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

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

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_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.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_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	2yax.cif.gz	735.4 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	2yax_validation.pdf.gz	485.5 KB	Display	wwPDB validaton report
Full document	2yax_full_validation.pdf.gz	510.8 KB	Display
Data in XML	2yax_validation.xml.gz	70.4 KB	Display
Data in CIF	2yax_validation.cif.gz	96.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ya/2yax ftp://data.pdbj.org/pub/pdb/validation_reports/ya/2yax	HTTPS FTP

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Related structure data

Related structure data	2yavC 2yawC 2cb2S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2yaw-1 6qkm-1 6m35-1 2yav-1 3bxv-1 6qjc-1 6qmv-1 6qne-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

219 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
876 kDa, 24 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	161.897, 161.897, 154.273
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 2:30 OR RESSEQ 32:308)
2	1	1	CHAIN B AND (RESSEQ 2:30 OR RESSEQ 32:308)
3	1	1	CHAIN C AND (RESSEQ 2:30 OR RESSEQ 32:308)
4	1	1	CHAIN D AND (RESSEQ 2:30 OR RESSEQ 32:308)
5	1	1	CHAIN E AND (RESSEQ 2:30 OR RESSEQ 32:308)
6	1	1	CHAIN F AND (RESSEQ 2:30 OR RESSEQ 32:308)

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.03915, -0.181, 0.9827), (-0.18217, -0.96568, -0.18513), (0.98249, -0.18627, 0.00483)	22.69089, 188.06915, 12.55392
2	given	(0.96637, -0.17994, 0.1837), (-0.1811, 0.03093, 0.98298), (-0.18256, -0.98319, -0.0027)	2.95924, 17.35212, 171.91058
3	given	(0.03316, 0.18051, -0.98301), (0.1863, 0.9652, 0.18353), (0.98193, -0.18922, -0.00162)	139.50494, -26.30194, 13.19506
4	given	(-0.18624, -0.96422, -0.18865), (0.03256, 0.18584, -0.98204), (0.98196, -0.18904, -0.00321)	188.4415, 138.79659, 13.33485
5	given	(0.93026, -0.36685, 0.00616), (-0.36686, -0.93027, 0.00081), (0.00543, -0.00301, -0.99998)	34.56972, 185.75613, 154.45821

#1: Protein	SULFUR OXYGENASE/REDUCTASE / SULFUR OXYGENASE REDUCTASE / SOR Mass: 36413.004 Da / Num. of mol.: 3 / 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: Protein	SULFUR OXYGENASE/REDUCTASE / SULFUR OXYGENASE REDUCTASE / SOR Mass: 36470.055 Da / Num. of mol.: 3 / 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
#3: Chemical	ChemComp-FE / FE (III) ION Mass: 55.845 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Fe
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 477 / 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 DIFUSION 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 DIFUSION 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 MICRO-L 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 DIFUSION 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 CCD / Detector: CCD / Details: 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: 1.8→38.05 Å / Num. obs: 172862 / % possible obs: 94.4 % / Observed criterion σ(I): 0 / Redundancy: 2.8 % / B_iso Wilson estimate: 30.72 Å² / R_merge(I) obs: 0.06 / Net I/σ(I): 16.7
Reflection shell	Resolution: 1.8→1.85 Å / R_merge(I) obs: 0.26 / Mean I/σ(I) obs: 1.8

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2CB2

2cb2

Resolution: 1.8→38.053 Å / SU ML: 0.19 / σ(F): 1.39 / Phase error: 15.73 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1933	8667	5 %
R_work	0.1689	-	-
obs	0.1736	172845	94.39 %

Solvent computation

Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 60 Å² / k_sol: 0.4 e/Å³

Displacement parameters

B_iso mean: 29 Å²

	B_aniso -1	B_aniso -2
1-	0 Å²	0 Å²
2-	-	0 Å²
3-	-	-

Refinement step

Cycle: LAST / Resolution: 1.8→38.053 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14814	0	6	477	15297

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.013	15532
X-RAY DIFFRACTION	f_angle_d	1.284	21021
X-RAY DIFFRACTION	f_dihedral_angle_d	15.212	5833
X-RAY DIFFRACTION	f_chiral_restr	0.088	2214
X-RAY DIFFRACTION	f_plane_restr	0.006	2691

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	2458	X-RAY DIFFRACTION	POSITIONAL
1	2	B	2458	X-RAY DIFFRACTION	POSITIONAL	0.124
1	3	C	2468	X-RAY DIFFRACTION	POSITIONAL	0.098
1	4	D	2460	X-RAY DIFFRACTION	POSITIONAL	0.093
1	5	E	2470	X-RAY DIFFRACTION	POSITIONAL	0.076
1	6	F	2474	X-RAY DIFFRACTION	POSITIONAL	0.108

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 (%)
1.8-1.8205	0.3147	184	0.2918	3819	X-RAY DIFFRACTION	65
1.8205-1.8419	0.3085	206	0.2807	4069	X-RAY DIFFRACTION	70
1.8419-1.8644	0.28	242	0.2456	4327	X-RAY DIFFRACTION	75
1.8644-1.888	0.2729	275	0.2302	4476	X-RAY DIFFRACTION	79
1.888-1.9128	0.2256	252	0.2295	4741	X-RAY DIFFRACTION	82
1.9128-1.939	0.2608	278	0.2178	4910	X-RAY DIFFRACTION	85
1.939-1.9667	0.2346	286	0.2068	5129	X-RAY DIFFRACTION	89
1.9667-1.9961	0.2294	268	0.1995	5388	X-RAY DIFFRACTION	93
1.9961-2.0273	0.227	306	0.1773	5576	X-RAY DIFFRACTION	96
2.0273-2.0605	0.2046	302	0.1758	5688	X-RAY DIFFRACTION	98
2.0605-2.096	0.1855	292	0.1688	5737	X-RAY DIFFRACTION	100
2.096-2.1341	0.1814	324	0.1667	5786	X-RAY DIFFRACTION	100
2.1341-2.1752	0.1962	292	0.1709	5780	X-RAY DIFFRACTION	100
2.1752-2.2196	0.1963	295	0.1745	5799	X-RAY DIFFRACTION	100
2.2196-2.2678	0.2169	312	0.1785	5808	X-RAY DIFFRACTION	100
2.2678-2.3206	0.2005	303	0.1695	5770	X-RAY DIFFRACTION	100
2.3206-2.3786	0.1981	295	0.1712	5850	X-RAY DIFFRACTION	100
2.3786-2.4429	0.1983	292	0.1785	5738	X-RAY DIFFRACTION	100
2.4429-2.5148	0.2019	290	0.1805	5837	X-RAY DIFFRACTION	100
2.5148-2.5959	0.2268	280	0.1826	5828	X-RAY DIFFRACTION	100
2.5959-2.6887	0.2168	318	0.1838	5771	X-RAY DIFFRACTION	100
2.6887-2.7963	0.2004	334	0.1844	5789	X-RAY DIFFRACTION	100
2.7963-2.9235	0.1981	286	0.1777	5782	X-RAY DIFFRACTION	100
2.9235-3.0776	0.189	331	0.1858	5800	X-RAY DIFFRACTION	100
3.0776-3.2703	0.1835	293	0.182	5814	X-RAY DIFFRACTION	100
3.2703-3.5226	0.1833	306	0.1787	5843	X-RAY DIFFRACTION	100
3.5226-3.8768	0.1781	285	0.1695	5814	X-RAY DIFFRACTION	100
3.8768-4.4371	0.1513	319	0.1449	5788	X-RAY DIFFRACTION	100
4.4371-5.5874	0.1353	305	0.1379	5875	X-RAY DIFFRACTION	100
5.5874-38.0611	0.185	316	0.1806	5844	X-RAY DIFFRACTION	99

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	0.3384	-0.079	-0.456	0.4529	-0.0367	0.6615	0.0068	0.0189	-0.06	0.0503	0.0947	-0.1432	0.0572	0.0161	0.0001	0.1801	0.0264	-0.038	0.1633	0.0066	0.1964	55.0802	77.9935	36.776
2	0.1673	0.0084	0.139	0.0706	-0.008	0.09	0.0072	-0.0608	-0.0203	-0.0611	-0.0636	0.237	0.0813	-0.0671	0	0.2593	-0.0161	0.0202	0.2988	-0.0057	0.2914	45.0493	68.4572	31.4774
3	0.4903	-0.0309	-0.1691	0.0982	0.1397	0.3631	-0.0183	0.0379	-0.021	-0.0416	0.0161	-0.0054	-0.0103	0.0044	-0	0.2061	0.0123	-0.0206	0.1986	0.0162	0.184	52.2286	82.5414	26.3157
4	0.3645	0.0132	0.0058	0.4109	0.3522	0.2951	-0.008	0.0587	0.0469	-0.1356	0.0313	-0.0345	0.0046	-0.0638	0	0.2455	0.0166	0.0078	0.238	0.0255	0.2147	55.7346	89.0335	24.8268
5	0.5735	-0.1393	-0.4106	0.2684	0.1842	0.3335	-0.0823	-0.085	0.0283	0.2269	0.0995	0.0254	-0.0151	-0.0521	-0	0.2626	0.0105	-0.0341	0.2253	0.005	0.2305	42.5761	95.9025	52.3325
6	0.064	0.0979	0.0568	0.1489	0.0184	0.1202	0.0249	0.0057	0.0301	-0.211	-0.0427	0.0016	-0.0797	0.0261	-0	0.3299	0.0246	0.0345	0.293	0.0186	0.2955	39.2439	107.9429	44.2503
7	0.2228	-0.0385	-0.2453	0.0687	-0.0251	0.5395	0.0211	0.0058	0.0162	0.0284	0.0111	0.0454	-0.0293	-0.0556	0	0.2313	0.0176	-0.009	0.2489	0.0166	0.2543	31.5513	93.9834	48.6282
8	0.3364	-0.4337	-0.0577	0.536	0.0148	0.3045	-0.025	0.0441	0.0245	0.0856	0.0163	0.0948	0.0086	-0.0197	-0	0.2278	0.0012	0.0113	0.2666	0.0165	0.2542	28.6094	87.2139	50.6844
9	0.4712	0.4527	-0.1271	0.6268	0.1023	0.3017	-0.0332	0.0053	-0.0231	-0.1092	-0.0269	-0.0391	0.0809	0.1808	-0	0.2678	0.0448	0.0365	0.2606	0.0104	0.2443	64.0657	125.4527	69.7757
10	0.0511	-0.0849	-0.1014	0.1131	0.1712	0.2124	0.0076	0.1714	0.1026	-0.1588	0.0909	0.0368	-0.1789	-0.2387	-0.0001	0.2796	-0.0261	-0.002	0.3432	0.0424	0.2977	57.0895	131.9725	58.3795
11	0.5305	0.139	0.0954	0.1716	-0.1112	0.0753	-0.019	0.017	0.0559	-0.0287	0.0257	-0.0121	-0.0633	0.0081	-0	0.2438	0.0178	0.0238	0.2017	0.0079	0.2192	62.4243	136.3402	73.5729
12	0.5629	-0.0357	0.1173	0.434	-0.3836	0.3435	0.0214	-0.0618	0.019	-0.0368	-0.0073	0.0228	-0.1846	0.0715	-0	0.2383	-0.0029	0.0358	0.222	-0.0037	0.2564	64.7274	137.5284	80.7344
13	0.4303	0.0402	0.2953	0.3931	0.1741	0.4169	-0.0952	0.1007	-0.0196	-0.1202	0.153	0.0585	0.0084	-0.0013	-0	0.2726	-0.0127	0.0018	0.2382	0.0032	0.2579	39.7984	80.9982	102.0922
14	0.0422	0.0021	-0.0688	0.1406	0.0602	0.1047	0.1003	0.0076	-0.0292	0.1599	-0.1116	0.0865	-0.0098	0.0068	-0.0001	0.2795	-0.0258	-0.0195	0.285	0.0439	0.2985	32.3931	70.942	110.1752
15	0.1827	0.0105	0.1831	0.0349	-0.0719	0.4199	0.0082	-0.0141	-0.018	-0.0015	0.048	0.0635	0.0141	-0.0652	0	0.2289	-0.0011	0.0135	0.2425	0.0147	0.2698	30.3439	86.6778	105.7067
16	0.327	0.3009	-0.0114	0.27	0.0101	0.3364	-0.071	-0.0044	-0.0148	-0.0418	0.0933	0.1747	-0.0213	0.0082	-0	0.2173	0.0072	-0.007	0.2209	0.0171	0.2649	30.009	94.212	103.6731
17	0.642	0.3341	-0.0261	0.2114	-0.0884	0.2251	-0.0827	-0.0289	-0.0945	0.0327	0.0044	-0.0079	0.2073	-0.0255	-0	0.2937	0.0361	0.02	0.2432	0.0352	0.252	45.9025	112.8637	84.7354
18	0.0771	-0.043	0.0563	0.0368	0.0051	0.2024	0.091	-0.0238	0.0951	-0.0043	0.0421	0.0438	-0.277	0.0206	-0	0.2835	-0.0107	0.0335	0.2498	-0.0078	0.2786	42.2615	121.7578	96.1362
19	0.3481	0.268	-0.0576	0.3876	0.1476	0.1548	0.0116	0.0043	0.025	-0.0127	-0.0171	0.0433	-0.0065	-0.0657	-0	0.2174	0.029	0.003	0.2213	0.0338	0.2258	36.3281	118.3868	80.9898
20	0.3239	0.1448	-0.3125	0.3032	0.0946	0.4739	-0.0206	0.0492	0.0269	-0.0527	0.0034	0.0175	0.0366	-0.1589	-0	0.2443	0.0213	-0.0036	0.2603	0.0367	0.2464	34.2509	116.7452	73.68
21	0.2923	0.1833	0.3273	0.4387	-0.1426	0.6739	-0.0119	0.0242	-0.0157	0.0325	0.1279	-0.1761	-0.0093	0.0947	0.0001	0.1624	-0.0158	0.0228	0.171	-0.0091	0.2049	57.9179	92.9272	117.8586
22	0.1543	-0.0468	-0.0968	0.2177	-0.0171	0.0487	0.019	-0.0027	0.1631	0.0287	-0.0525	0.2814	-0.0825	-0.0358	0.0001	0.2688	0.0233	-0.0337	0.2641	-0.0106	0.2852	52.1322	105.6877	122.8378
23	0.4949	-0.1195	0.1957	0.1654	-0.0557	0.2643	-0.0311	-0.0283	0.005	0.0624	0.0287	0.0047	-0.0246	0.0132	-0	0.232	-0.0043	0.0157	0.2018	-0.0029	0.1939	53.62	89.8979	128.1605
24	0.2826	-0.0255	0.1291	0.2709	0.2087	0.2305	0.0138	-0.0118	-0.0827	0.17	0.0005	-0.064	0.01	0.0284	0	0.2467	0.0011	-0.005	0.2178	0.0089	0.2176	54.2535	82.4516	129.8422

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 2:72)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 73:105)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 106:269)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 270:308)
5	X-RAY DIFFRACTION	5	(CHAIN B AND RESID 2:72)
6	X-RAY DIFFRACTION	6	(CHAIN B AND RESID 73:105)
7	X-RAY DIFFRACTION	7	(CHAIN B AND RESID 106:269)
8	X-RAY DIFFRACTION	8	(CHAIN B AND RESID 270:308)
9	X-RAY DIFFRACTION	9	(CHAIN C AND RESID 2:72)
10	X-RAY DIFFRACTION	10	(CHAIN C AND RESID 73:105)
11	X-RAY DIFFRACTION	11	(CHAIN C AND RESID 106:269)
12	X-RAY DIFFRACTION	12	(CHAIN C AND RESID 270:308)
13	X-RAY DIFFRACTION	13	(CHAIN D AND RESID 2:72)
14	X-RAY DIFFRACTION	14	(CHAIN D AND RESID 73:105)
15	X-RAY DIFFRACTION	15	(CHAIN D AND RESID 106:269)
16	X-RAY DIFFRACTION	16	(CHAIN D AND RESID 270:308)
17	X-RAY DIFFRACTION	17	(CHAIN E AND RESID 2:72)
18	X-RAY DIFFRACTION	18	(CHAIN E AND RESID 73:105)
19	X-RAY DIFFRACTION	19	(CHAIN E AND RESID 106:269)
20	X-RAY DIFFRACTION	20	(CHAIN E AND RESID 270:308)
21	X-RAY DIFFRACTION	21	(CHAIN F AND RESID 2:72)
22	X-RAY DIFFRACTION	22	(CHAIN F AND RESID 73:105)
23	X-RAY DIFFRACTION	23	(CHAIN F AND RESID 106:269)
24	X-RAY DIFFRACTION	24	(CHAIN F AND RESID 270:308)

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