PDB-4nkh: Crystal structure of SspH1 LRR domain

ID or keywords:

Entry

Database: PDB / ID: 4nkh

Title

Crystal structure of SspH1 LRR domain

Components

E3 ubiquitin-protein ligase sspH1

Keywords

LIGASE /

Leucine-rich repeat / E3 ligase substrate interaction domain

Function / homology

Function and homology information

protein secretion by the type III secretion system / RING-type E3 ubiquitin transferase / ubiquitin-protein transferase activity / host cell cytoplasm / protein ubiquitination / host cell nucleus / extracellular region
Similarity search - Function

Biological species

Salmonella enterica subsp. enterica serovar Typhimurium (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.75 Å

Authors

Keszei, A.F.A. / Xiaojing, T. / Mccormick, C. / Zeqiraj, E. / Rohde, J.R. / Tyers, M. / Sicheri, F.

Citation

Journal: Mol.Cell.Biol. / Year: 2014
Title: Structure of an SspH1-PKN1 Complex Reveals the Basis for Host Substrate Recognition and Mechanism of Activation for a Bacterial E3 Ubiquitin Ligase.
Authors: Keszei, A.F. / Tang, X. / McCormick, C. / Zeqiraj, E. / Rohde, J.R. / Tyers, M. / Sicheri, F.

History

Deposition	Nov 12, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 11, 2013	Provider: repository / Type: Initial release
Revision 1.1	Dec 25, 2013	Group: Database references
Revision 1.2	Jan 22, 2014	Group: Database references
Revision 1.3	Feb 28, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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 / _struct_ref_seq_dif.details

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4nkh.cif.gz	517.5 KB	Display	PDBx/mmCIF format
PDB format	pdb4nkh.ent.gz	437.5 KB	Display	PDB format
PDBx/mmJSON format	4nkh.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/nk/4nkh ftp://data.pdbj.org/pub/pdb/validation_reports/nk/4nkh	HTTPS FTP

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Related structure data

Related structure data	4nkgC C: citing same article (ref.)
Similar structure data	5t9u-d 2ywa-d 6j7v-d 5cc1-d 3bx4-d 6ejx-d 2vrp-2 6qgl-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Related structure data

4nkgC

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#248 - Aug 2020 Phytosulfokine Receptor similarity (3) #143 - Nov 2011 Toll-like Receptors similarity (3) #105 - Sep 2008 Ribonuclease A similarity (2) #245 - May 2020 Spliceosomes similarity (2) #68 - Aug 2005 Neurotrophins similarity (1)

Deposited unit

A: E3 ubiquitin-protein ligase sspH1

B: E3 ubiquitin-protein ligase sspH1

C: E3 ubiquitin-protein ligase sspH1

D: E3 ubiquitin-protein ligase sspH1

E: E3 ubiquitin-protein ligase sspH1

F: E3 ubiquitin-protein ligase sspH1

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

1

A: E3 ubiquitin-protein ligase sspH1

F: E3 ubiquitin-protein ligase sspH1

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

2

B: E3 ubiquitin-protein ligase sspH1

E: E3 ubiquitin-protein ligase sspH1

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

3

C: E3 ubiquitin-protein ligase sspH1

D: E3 ubiquitin-protein ligase sspH1

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

4

A: E3 ubiquitin-protein ligase sspH1

defined by author
25.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

B: E3 ubiquitin-protein ligase sspH1

defined by author
25.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

C: E3 ubiquitin-protein ligase sspH1

defined by author
25.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

D: E3 ubiquitin-protein ligase sspH1

defined by author
25.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

E: E3 ubiquitin-protein ligase sspH1

defined by author
25.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

9

F: E3 ubiquitin-protein ligase sspH1

defined by author
25.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	114.930, 114.930, 252.170
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	94
Space group name H-M	P4₂2₁2

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	GLU	GLU	ALA	ALA	A	A	162 - 396	3 - 237
2	1	GLU	GLU	ALA	ALA	B	B	162 - 396	3 - 237
1	2	GLU	GLU	HIS	HIS	A	A	162 - 392	3 - 233
2	2	GLU	GLU	HIS	HIS	C	C	162 - 392	3 - 233
1	3	GLU	GLU	ASP	ASP	A	A	162 - 394	3 - 235
2	3	GLU	GLU	ASP	ASP	D	D	162 - 394	3 - 235
1	4	GLU	GLU	ALA	ALA	A	A	162 - 396	3 - 237
2	4	GLU	GLU	ALA	ALA	E	E	162 - 396	3 - 237
1	5	GLU	GLU	MET	MET	A	A	162 - 395	3 - 236
2	5	GLU	GLU	MET	MET	F	F	162 - 395	3 - 236
1	6	GLU	GLU	HIS	HIS	B	B	162 - 392	3 - 233
2	6	GLU	GLU	HIS	HIS	C	C	162 - 392	3 - 233
1	7	GLU	GLU	ASP	ASP	B	B	162 - 394	3 - 235
2	7	GLU	GLU	ASP	ASP	D	D	162 - 394	3 - 235
1	8	GLU	GLU	GLY	GLY	B	B	162 - 397	3 - 238
2	8	GLU	GLU	GLY	GLY	E	E	162 - 397	3 - 238
1	9	GLU	GLU	MET	MET	B	B	162 - 395	3 - 236
2	9	GLU	GLU	MET	MET	F	F	162 - 395	3 - 236
1	10	ALA	ALA	HIS	HIS	C	C	161 - 392	2 - 233
2	10	ALA	ALA	HIS	HIS	D	D	161 - 392	2 - 233
1	11	ALA	ALA	HIS	HIS	C	C	161 - 392	2 - 233
2	11	ALA	ALA	HIS	HIS	E	E	161 - 392	2 - 233
1	12	GLU	GLU	HIS	HIS	C	C	162 - 392	3 - 233
2	12	GLU	GLU	HIS	HIS	F	F	162 - 392	3 - 233
1	13	GLY	GLY	ASP	ASP	D	D	160 - 394	1 - 235
2	13	GLY	GLY	ASP	ASP	E	E	160 - 394	1 - 235
1	14	GLU	GLU	ASP	ASP	D	D	162 - 394	3 - 235
2	14	GLU	GLU	ASP	ASP	F	F	162 - 394	3 - 235
1	15	GLU	GLU	MET	MET	E	E	162 - 395	3 - 236
2	15	GLU	GLU	MET	MET	F	F	162 - 395	3 - 236

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

#1: Protein	E3 ubiquitin-protein ligase sspH1 / Salmonella secreted protein H1 / Secreted effector protein sspH1 Mass: 25782.168 Da / Num. of mol.: 6 / Fragment: LRR domains, UNP residues 161-398 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Salmonella enterica subsp. enterica serovar Typhimurium (bacteria) Strain: 14028S / Gene: sspH1, STM14_1483 / Plasmid: pProEx / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 CodonPlus(DE3) RIL References: UniProt: D0ZVG2, Ligases; Forming carbon-nitrogen bonds; Acid-amino-acid ligases (peptide synthases)

#1: Protein

E3 ubiquitin-protein ligase sspH1 / Salmonella secreted protein H1 / Secreted effector protein sspH1

Mass: 25782.168 Da / Num. of mol.: 6 / Fragment: LRR domains, UNP residues 161-398
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Salmonella enterica subsp. enterica serovar Typhimurium (bacteria)
Strain: 14028S / Gene: sspH1, STM14_1483 / Plasmid: pProEx / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21 CodonPlus(DE3) RIL
References: UniProt: D0ZVG2,

Ligases; Forming carbon-nitrogen bonds; Acid-amino-acid ligases (peptide synthases)

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.69 Å³/Da / Density % sol: 54.3 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.2 Details: 0.95M Ammonium sulphate, 0.5% PEG 8000, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 93 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9792 Å
Detector	Type: PSI PILATUS 6M / Detector: PIXEL / Date: Apr 24, 2012
Radiation	Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 2.75→50 Å / Num. all: 44291 / Num. obs: 44291 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0
Reflection shell	Resolution: 2.75→2.9 Å / % possible all: 100

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
REFMAC	5.7.0029	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.75→49.86 Å / Cor.coef. F_o:F_c: 0.923 / Cor.coef. F_o:F_c free: 0.89 / SU B: 37.739 / SU ML: 0.355 / Cross valid method: THROUGHOUT / ESU R: 4.548 / ESU R Free: 0.392 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2802	2247	5.1 %	RANDOM
R_work	0.24273	-	-	-
obs	0.24464	42043	98.82 %	-
all	-	42043	-	-

Solvent computation

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

Displacement parameters

B_iso mean: 72.864 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.13 Å²	0 Å²	0 Å²
2-	-	4.13 Å²	0 Å²
3-	-	-	-8.25 Å²

Refinement step

Cycle: LAST / Resolution: 2.75→49.86 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10455	0	0	0	10455

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.019	10697
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.089	1.998	14709
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.181	5	1410
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	43.66	24.873	394
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.004	15	1586
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.485	15	60
X-RAY DIFFRACTION	r_chiral_restr	0.064	0.2	1742
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.022	8168
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

LS refinement shell

Resolution: 2.75→2.821 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.423	166	-
R_work	0.356	3045	-
obs	-	-	99.23 %

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	7.1351	1.8006	-0.0477	1.3664	-1.2834	1.9019	0.2875	0.165	-0.4832	0.2631	-0.1169	-0.1256	-0.4775	0.397	-0.1705	1.0126	-0.2282	-0.0982	0.2544	-0.151	1.108	33.7642	8.528	43.7173
2	4.157	1.4953	-4.5309	4.1405	-1.3762	9.2304	0.1434	-0.3458	0.0581	0.4002	0.2383	-0.3934	0.0854	0.583	-0.3816	0.8513	-0.2246	-0.1843	0.2518	-0.1546	0.8895	38.1763	18.071	45.2173
3	8.045	-1.8885	-4.957	4.1785	0.9975	12.7385	-0.2731	-0.1574	-0.0563	-0.0809	0.379	-0.3031	0.2323	0.3136	-0.1059	0.8913	-0.3525	-0.093	0.2909	-0.2739	0.9202	44.1085	27.5295	48.0694
4	5.3001	-0.7515	-0.5093	1.6652	1.7808	5.5728	-0.2949	0.0335	0.2893	-0.2141	0.3657	-0.6179	0.0485	0.3014	-0.0709	1.0754	-0.3755	-0.0341	0.3667	-0.2505	1.0426	48.003	37.8829	49.9965
5	5.1384	1.2816	0.184	7.7959	3.9093	7.2214	-0.2448	0.3417	0.0875	-0.2561	0.2974	-0.5809	0.0807	-0.0137	-0.0526	0.8903	-0.2542	0.018	0.2702	-0.1236	0.9738	46.1411	47.2686	51.8807
6	8.7658	-1.1219	-0.1878	3.6071	-0.8108	20.3766	-0.3614	0.6105	0.8055	-0.4761	0.5122	-0.6824	-0.0431	0.6799	-0.1508	1.0806	-0.2365	0.04	0.2122	-0.1413	1.0357	46.4141	55.8252	52.2429
7	13.6093	0.3591	2.9439	4.2952	2.4355	7.3009	-0.3908	0.8219	0.2006	-0.4565	0.4624	-0.3613	-0.7289	0.0639	-0.0716	1.0637	-0.221	-0.0533	0.4137	-0.0653	1.0297	44.2297	63.2951	53.5269
8	4.0025	-0.7046	-5.0529	4.4917	4.2004	13.5739	0.2521	0.2202	0.1963	-0.174	0.0132	0.2315	-0.2667	-0.6032	-0.2653	0.7496	0.1216	-0.0554	0.1468	-0.0086	0.7119	3.4873	22.8807	42.4942
9	2.584	-2.4182	-2.5029	4.2587	-0.2505	11.1488	-0.1384	-0.0952	-0.1274	0.331	0.09	0.2534	-0.0964	0	0.0484	0.674	0.0003	-0.04	0.008	0.0464	0.6534	9.7842	14.3022	43.6309
10	2.3204	-0.7635	3.7874	3.7775	-1.786	8.1163	0.1224	-0.0051	0.072	0.1089	-0.0727	-0.1374	-0.2522	0.1094	-0.0497	0.6977	0.063	-0.0863	0.0287	0.0418	0.7643	14.7461	4.1745	45.8788
11	1.2489	-1.5202	1.6034	3.5084	1.1157	8.4349	0.0911	0.0015	-0.2381	0.0707	0.0046	0.0676	-0.1142	0.0742	-0.0957	0.691	-0.01	-0.2329	0.0784	0.0733	0.9433	20.9877	-5.026	47.4342
12	3.8158	-1.4948	0.6758	3.7074	-2.4965	10.2847	-0.0207	-0.1804	-0.2726	0.2727	0.0588	-0.3657	0.2757	0.7608	-0.0381	0.6758	0.0615	-0.1854	0.2423	0.0517	0.8787	29.8733	-8.8468	49.3868
13	6.2359	1.6595	-0.4651	3.7916	-1.388	4.6053	-0.2103	0.3922	-0.4596	-0.024	0.1144	-0.4091	0.4401	0.6642	0.0958	0.7978	0.0929	-0.1701	0.3457	0.0015	1.0286	36.6351	-13.8241	50.0069
14	16.0976	4.6168	3.6213	4.1381	2.0681	1.261	-0.2585	1.3114	-0.4531	-0.0543	0.7278	-1.3318	0.2169	0.5029	-0.4692	1.1528	0.2264	0.0026	0.9314	0.0369	1.1163	43.8385	-17.0654	50.7677
15	13.6944	4.6369	-9.2531	24.5836	13.2259	17.899	-1.1145	-0.7692	0.489	-0.384	1.0412	0.736	0.6163	1.3745	0.0732	1.2974	0.1547	-0.0699	1.0913	0.0288	0.7181	44.2931	-14.5055	61.298
16	6.6954	-0.7963	6.7646	3.9114	1.2811	17.1255	0.1642	0.7121	0.5673	0.0445	-0.0342	-0.049	0.1143	0.2415	-0.13	0.8605	-0.3229	-0.0782	0.4339	0.0873	0.9034	30.3872	41.1657	44.2494
17	4.5954	-0.2409	0.8739	4.5551	2.8102	2.3225	-0.1158	0.1133	0.2208	0.1713	-0.1086	-0.2255	-0.5012	0.0014	0.2244	1.2376	-0.3042	-0.133	0.2441	-0.0745	0.8515	19.6046	39.9112	45.1106
18	1.5274	-1.2238	0.6845	6.6819	-4.3465	6.9679	-0.0242	0.1777	0.3731	0.5528	-0.2445	-0.059	-1.2524	0.1397	0.2687	1.1322	-0.1035	0.1282	0.1544	-0.0785	0.7841	8.3025	41.0327	46.873
19	5.3936	0.4937	2.3737	0.4394	-1.5249	9.6575	-0.0251	-0.0307	0.3051	0.4106	0.2156	0.2524	-1.5481	-0.9903	-0.1904	1.275	0.2968	0.1844	0.2336	-0.0396	0.8216	-2.9105	39.9308	47.8877
20	10.3831	1.0459	-2.2076	3.4361	-2.506	2.1618	-0.3028	-0.4256	0.1096	0.4847	0.605	0.467	-0.5336	-0.6643	-0.3022	1.1464	0.532	0.1815	0.9319	0.0292	0.7801	-10.7273	33.8226	48.5225
21	2.3476	0.653	1.0551	1.3079	0.7536	8.8876	0.017	-0.732	-0.4222	0.0256	0.0804	0.6823	-0.9104	-1.5111	-0.0975	0.7891	0.1723	0.2123	1.1715	0.1902	1.1546	-18.6158	30.635	48.4432
22	9.681	0.0855	3.1809	1.6203	-3.8819	11.263	-0.1791	-0.7951	-0.2335	0.0498	0.2497	0.1601	-0.8265	-0.2641	-0.0705	0.9742	-0.2378	0.0222	0.8074	0.1291	1.3242	-24.3652	25.1075	47.7183
23	2.0063	-0.3542	2.604	7.6292	-1.6681	3.6104	-0.3235	-0.187	-0.1121	0.2143	0.5695	0.7374	-0.575	-0.5173	-0.2459	1.0395	0.4639	0.1408	1.1151	0.1683	1.1955	-18.4347	45.7376	19.6552
24	5.1293	-0.4772	-0.5654	3.0537	-1.6505	6.5586	0.2859	0.6568	-0.0227	0.3523	-0.1443	0.4573	-1.1926	-0.9092	-0.1416	1.1194	0.2852	0.0765	0.4588	0.1174	0.9573	-7.4793	45.2903	19.0666
25	5.9441	-0.2067	0.1922	6.2275	0.9488	9.6014	0.5228	0.6478	0.4747	0.5444	-0.1682	0.0971	-1.146	-0.4109	-0.3546	1.1786	0.1406	0.0608	0.248	0.1053	0.8643	3.6383	47.3019	17.8302
26	3.5783	0.3382	-1.7518	0.1032	-0.7968	6.5731	0.3088	0.0304	0.4669	0.1331	-0.0805	0.0586	-1.0596	0.5737	-0.2283	1.2463	-0.1603	-0.0331	0.3225	0.0659	0.9304	14.6613	47.4221	16.4671
27	1.4496	0.0436	1.1051	6.8333	-0.8414	7.6258	0.0789	0.203	0.1744	0.4267	-0.2434	-0.4649	-1.1929	0.2382	0.1645	0.9083	-0.129	0.0257	0.5928	-0.0038	0.9077	22.7015	43.0285	12.5629
28	7.4547	1.0507	-2.8931	7.8145	-6.3198	6.9063	0.3188	-0.1071	0.0261	0.0709	-0.3493	-0.5744	-0.0105	1.3019	0.0306	0.9293	-0.0305	-0.0064	0.8828	-0.1353	1.0892	30.3738	40.0759	11.1967
29	10.8025	-7.8969	-3.0898	7.2015	-0.4707	6.8672	0.0583	1.1039	-0.0426	0.4726	-0.7438	-0.7016	-0.819	-0.0051	0.6854	1.1088	-0.0315	-0.1169	1.0193	-0.1112	1.3911	36.3678	35.4372	9.6399
30	8.6071	-0.3533	1.4613	0.4356	-1.2649	4.7548	0.0326	-0.4182	-0.5795	-0.4068	-0.3197	-0.2873	1.4462	0.7036	0.2871	1.1488	0.3594	-0.0128	0.4252	0.0029	1.2836	26.4893	-21.1478	19.6244
31	7.2126	-0.1213	3.2354	1.7837	2.3654	11.1228	0.0588	0.2098	-0.4466	-0.1988	0.1772	0.0627	0.9343	0.6211	-0.2359	0.7119	0.1492	-0.0851	0.1049	-0.0249	0.8902	21.1291	-11.9081	18.5413
32	6.7186	-3.4154	0.3483	4.2709	-0.2877	5.9272	0.0898	0.0064	-0.2595	-0.0915	0.0638	-0.3592	-0.1601	0.3605	-0.1536	0.4721	0.0497	-0.0432	0.0653	-0.0406	0.7143	13.7424	-3.1069	16.9622
33	1.6528	-2.3429	0.1023	4.1796	-1.3653	10.6564	-0.145	0.1569	0.0295	0.1962	0.0023	0.0423	0.2961	-0.1509	0.1427	0.3196	-0.0518	0.005	0.1558	0.0163	0.6645	8.445	6.4374	15.0111
34	0.2484	-1.1301	-0.3037	6.0745	-1.286	10.2532	-0.0095	0.0479	0.0106	0.4501	-0.0328	-0.0053	-0.9624	0.0532	0.0423	0.4232	0.0182	0.1138	0.2387	0.0065	0.7078	8.7389	15.6317	11.2743
35	2.5016	-0.8186	6.0733	6.3222	1.2398	16.7258	0.002	0.0041	0.3551	0.8129	-0.496	-0.0099	0.2816	-0.3791	0.4939	0.573	0.0238	0.1652	0.214	0.1025	0.8449	6.5382	23.584	9.4575
36	4.0557	4.9412	6.8675	8.0451	4.7921	18.108	0.233	-0.0067	-0.0295	0.6571	0.0577	-0.0287	-0.1347	0.0553	-0.2907	0.6048	0.0946	0.0499	0.4129	0.0045	0.8266	6.6543	31.3948	7.4802
37	14.0291	-17.3362	14.1701	27.8687	-10.4594	22.0538	0.1694	-0.7337	-0.2869	-0.1666	0.3917	0.2327	0.3665	-1.1826	-0.561	0.845	-0.0276	0.1464	0.9653	-0.0788	1.0117	11.246	25.5809	-4.2945
38	14.3207	-4.5753	-0.6501	3.363	1.9169	1.8812	-0.0176	0.7104	0.749	-0.5825	-0.044	-0.3782	-1.1375	0.196	0.0616	1.5801	-0.4599	0.1232	0.7995	-0.1043	1.7539	62.1689	50.7006	22.8109
39	10.4443	3.834	-5.0125	1.5151	-1.8432	2.4795	0.9226	-0.409	0.7871	0.2669	-0.3225	0.1153	-0.6741	0.4182	-0.6	1.4279	-0.5141	0.382	0.8954	-0.3174	1.4763	57.2149	41.2471	21.6929
40	1.0683	-0.8455	-0.6806	6.435	2.937	13.413	0.4899	0.4113	0.3053	0.1841	0.0354	-0.0733	-1.0954	0.8159	-0.5253	0.6797	-0.1477	0.1601	0.6111	-0.1705	1.1468	53.9204	30.4896	20.0134
41	0.8498	0.1121	1.7626	4.1035	4.1978	8.1225	0.1157	0.3092	0.0288	0.1829	0.4596	-0.349	-0.3087	0.9462	-0.5754	0.8586	-0.0614	0.1338	0.4903	-0.0533	1.0741	49.067	20.7058	17.5619
42	1.5761	-1.6144	-2.7256	6.0504	6.3345	15.8597	0.3432	0.2578	0.0591	-0.1507	-0.1705	-0.3207	-0.0723	-0.6647	-0.1726	0.4565	-0.1028	-0.0707	0.6091	-0.0062	0.8834	41.9516	15.6969	13.1094
43	3.6557	-2.4057	-3.912	6.6174	3.8156	12.8755	0.3861	0.2751	-0.3951	0.4239	-0.2253	0.1612	0.3211	-0.2204	-0.1608	0.528	-0.145	-0.0934	0.689	-0.0516	0.8145	36.2549	9.8357	10.9531
44	6.4896	-4.9847	-0.1587	6.6749	2.8157	13.7742	0.5098	0.0169	-0.152	0.3412	-0.5847	0.8057	0.1304	-0.4959	0.0749	0.5827	-0.1099	0.027	0.6101	-0.1061	0.9567	30.3234	5.5586	9.2135

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	162 - 195
2	X-RAY DIFFRACTION	2	A	198 - 235
3	X-RAY DIFFRACTION	3	A	238 - 276
4	X-RAY DIFFRACTION	4	A	279 - 315
5	X-RAY DIFFRACTION	5	A	319 - 348
6	X-RAY DIFFRACTION	6	A	349 - 373
7	X-RAY DIFFRACTION	7	A	374 - 397
8	X-RAY DIFFRACTION	8	B	162 - 195
9	X-RAY DIFFRACTION	9	B	198 - 235
10	X-RAY DIFFRACTION	10	B	238 - 276
11	X-RAY DIFFRACTION	11	B	279 - 315
12	X-RAY DIFFRACTION	12	B	319 - 348
13	X-RAY DIFFRACTION	13	B	349 - 373
14	X-RAY DIFFRACTION	14	B	374 - 393
15	X-RAY DIFFRACTION	15	B	374 - 398
16	X-RAY DIFFRACTION	16	C	162 - 195
17	X-RAY DIFFRACTION	17	C	198 - 235
18	X-RAY DIFFRACTION	18	C	238 - 276
19	X-RAY DIFFRACTION	19	C	279 - 315
20	X-RAY DIFFRACTION	20	C	319 - 348
21	X-RAY DIFFRACTION	21	C	349 - 373
22	X-RAY DIFFRACTION	22	C	374 - 393
23	X-RAY DIFFRACTION	23	D	162 - 195
24	X-RAY DIFFRACTION	24	D	198 - 235
25	X-RAY DIFFRACTION	25	D	238 - 276
26	X-RAY DIFFRACTION	26	D	279 - 315
27	X-RAY DIFFRACTION	27	D	319 - 348
28	X-RAY DIFFRACTION	28	D	349 - 373
29	X-RAY DIFFRACTION	29	D	374 - 393
30	X-RAY DIFFRACTION	30	E	162 - 195
31	X-RAY DIFFRACTION	31	E	198 - 235
32	X-RAY DIFFRACTION	32	E	238 - 276
33	X-RAY DIFFRACTION	33	E	279 - 315
34	X-RAY DIFFRACTION	34	E	319 - 348
35	X-RAY DIFFRACTION	35	E	349 - 373
36	X-RAY DIFFRACTION	36	E	374 - 393
37	X-RAY DIFFRACTION	37	E	394 - 398
38	X-RAY DIFFRACTION	38	F	162 - 195
39	X-RAY DIFFRACTION	39	F	198 - 235
40	X-RAY DIFFRACTION	40	F	238 - 276
41	X-RAY DIFFRACTION	41	F	279 - 315
42	X-RAY DIFFRACTION	42	F	319 - 348
43	X-RAY DIFFRACTION	43	F	349 - 373
44	X-RAY DIFFRACTION	44	F	374 - 393

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