PDB-4alk: Crystal structure of S. aureus FabI in complex with NADP and 5-et...

ID or keywords:

Entry

Database: PDB / ID: 4alk

Title

Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 2-phenoxyphenol

Components

ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

Keywords

OXIDOREDUCTASE / SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY / FATTY ACID BIOSYNTHESIS / LIPID SYNTHESIS / SAFABI / FABI

Function / homology

Function and homology information

: / enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific) / enoyl-[acyl-carrier-protein] reductase (NADPH) activity / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding / identical protein binding
Similarity search - Function

Biological species

STAPHYLOCOCCUS AUREUS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Schiebel, J. / Chang, A. / Tonge, P.J. / Kisker, C.

Citation

Journal: Structure / Year: 2012
Title: Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Authors: Schiebel, J. / Chang, A. / Lu, H. / Baxter, M.V. / Tonge, P.J. / Kisker, C.

History

Deposition	Mar 4, 2012	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 9, 2012	Provider: repository / Type: Initial release
Revision 1.1	May 23, 2012	Group: Other
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 / 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 / _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	4alk.cif.gz	860.3 KB	Display	PDBx/mmCIF format
PDB format	pdb4alk.ent.gz	722.9 KB	Display	PDB format
PDBx/mmJSON format	4alk.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4alk_validation.pdf.gz	3 MB	Display	wwPDB validaton report
Full document	4alk_full_validation.pdf.gz	3.1 MB	Display
Data in XML	4alk_validation.xml.gz	98.4 KB	Display
Data in CIF	4alk_validation.cif.gz	133 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/al/4alk ftp://data.pdbj.org/pub/pdb/validation_reports/al/4alk	HTTPS FTP

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Related structure data

Related structure data	4aliC 4aljC 4allSC 4almC 4alnC C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4d42-1 4ali-1 4d43-2 4cv0-d 4alj-2 4d42-2 4bnf-2 4ali-2 4bnh-1 4d41-1 4fs3-1 4d44-1 4d44-2 4d45-2 4bnj-2 4d45-1 4bng-1 6tbc-1 6tbb-2 4d41-2 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

Related structure data

4allSC

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#90 - Jun 2007 Fatty Acid Synthase similarity (2) #235 - Jul 2019 AMPA Receptor similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

B: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

C: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

D: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

E: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

F: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

G: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

H: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

258 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

B: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

C: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

D: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

defined by author&software
129 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

F: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

G: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

H: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

defined by author&software
129 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	90.230, 95.140, 95.340
Angle α, β, γ (deg.)	98.24, 112.27, 97.27
Int Tables number	1
Space group name H-M	P1

#1: Protein	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] / ENR Mass: 31144.240 Da / Num. of mol.: 8 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) STAPHYLOCOCCUS AUREUS (bacteria) / Strain: N315 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q7A6D8, UniProt: A0A0H3JLH9*PLUS, EC: 1.3.1.10
#2: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#3: Chemical	ChemComp-E9P / 5-ETHYL-2-PHENOXYPHENOL Mass: 214.260 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₄H₁₄O₂
#4: Chemical	ChemComp-GLU / GLUTAMIC ACID Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1391 / Source method: isolated from a natural source / Formula: H₂O
Compound details	ENGINEERED RESIDUE IN CHAIN A, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN B, LEU 2 TO VAL ENGINEERED ...ENGINEERED RESIDUE IN CHAIN A, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN B, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN C, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN D, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN E, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN F, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN G, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN H, LEU 2 TO VAL

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.95 Å³/Da / Density % sol: 58.29 % / Description: NONE
Crystal grow	pH: 6.5 / Details: 0.1 M K/NA-PHOSPHATE PH 6.5, 36% MPD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 0.98
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 24, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.98 Å / Relative weight: 1
Reflection	Resolution: 1.9→49.33 Å / Num. obs: 206602 / % possible obs: 92.1 % / Observed criterion σ(I): 6 / Redundancy: 2.07 % / R_merge(I) obs: 0.07 / Net I/σ(I): 6.41
Reflection shell	Resolution: 1.9→2 Å / Redundancy: 2.07 % / R_merge(I) obs: 0.4 / Mean I/σ(I) obs: 2 / % possible all: 92.6

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0109	refinement
iMOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4ALL

4all

Resolution: 1.9→40.93 Å / Cor.coef. F_o:F_c: 0.973 / Cor.coef. F_o:F_c free: 0.955 / SU B: 6.346 / SU ML: 0.087 / Cross valid method: THROUGHOUT / ESU R: 0.116 / ESU R Free: 0.118 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.19274	10428	5 %	RANDOM
R_work	0.15003	-	-	-
obs	0.15218	196161	92.07 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 30.063 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.79 Å²	0.1 Å²	0.73 Å²
2-	-	-1.61 Å²	-0.66 Å²
3-	-	-	-0.79 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→40.93 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15683	0	592	1391	17666

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	17485
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.767	2.009	23695
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.445	5	2206
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.846	24.685	794
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.868	15	3102
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.35	15	119
X-RAY DIFFRACTION	r_chiral_restr	0.108	0.2	2642
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.02	13139
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	1.525	1.5	10611
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.263	2	17025
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.961	3	6874
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	5.959	4.5	6625
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

LS refinement shell

Resolution: 1.9→1.949 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.323	786	-
R_work	0.29	14617	-
obs	-	-	92.46 %

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	2.9629	1.2475	-0.39	3.1738	-0.4764	3.1947	0.0093	0.208	0.0134	-0.5058	-0.0576	0.3936	-0.1955	-0.2137	0.0483	0.1245	0.037	-0.1031	0.0713	0.0119	0.1399	-34.9112	3.5647	19.9946
2	3.6778	1.4349	0.3953	3.0935	0.5047	0.9586	-0.018	0.266	0.2464	-0.5557	-0.0319	0.3211	-0.3144	-0.1088	0.0498	0.2347	0.0566	-0.0943	0.1318	0.0456	0.171	-33.839	12.2514	18.5991
3	1.8878	-0.3053	0.4285	1.3057	-0.1215	0.9959	-0.0588	-0.0262	0.1883	0.0059	-0.0224	0.2395	-0.274	-0.1149	0.0812	0.1127	0.0182	-0.0102	0.067	0.0111	0.1184	-29.4126	10.3413	32.3268
4	1.7931	-0.4238	0.6792	1.3905	-0.0058	0.9926	-0.034	-0.0383	0.0437	0.0408	-0.0213	0.1561	-0.1989	-0.0312	0.0553	0.0864	-0.0146	0.022	0.0574	0.0118	0.0575	-23.5403	1.0607	36.8989
5	0.8045	0.3933	-0.128	1.4254	-0.0036	1.2306	0.0133	0.0192	-0.0135	0.0075	-0.0475	0.176	-0.0447	-0.1216	0.0342	0.0201	-0.0023	0.0129	0.0366	0.0033	0.0567	-27.606	-5.1225	35.5654
6	3.423	-2.0535	-0.6515	7.0466	1.9366	1.1943	0.039	0.1984	0.1614	-0.403	0.1356	-0.7586	-0.1333	0.1713	-0.1746	0.1404	-0.0285	0.0572	0.1512	0.0278	0.1084	-13.0575	-5.8257	19.0648
7	0.6088	0.1478	0.1005	2.055	0.1631	1.2534	0.0181	0.0838	-0.0048	-0.2098	-0.0515	0.1881	-0.0378	-0.0672	0.0334	0.0295	-0.0014	-0.0335	0.0671	-0.0049	0.0843	-29.1088	-11.415	22.8984
8	3.2876	-0.0163	0.6202	2.8499	0.0587	1.2966	0.0234	-0.1648	-0.1407	0.5569	-0.005	-0.2806	0.1671	0.1571	-0.0184	0.204	0.0463	-0.057	0.1487	0.013	0.0342	-5.3548	-13.399	62.1297
9	3.8198	-1.5762	-0.4564	4.5676	1.2575	1.7473	0.032	-0.4051	0.1161	0.6186	0.0486	-0.3565	0.2223	0.245	-0.0806	0.2559	0.019	-0.1089	0.2521	-0.0179	0.0525	-3.8047	-6.8912	67.5167
10	2.1483	0.0538	0.0374	1.0311	0.3736	1.4619	-0.0783	-0.1328	0.1147	0.2693	0.0904	-0.1696	-0.114	0.1949	-0.0121	0.155	-0.0284	-0.0329	0.1618	-0.0228	0.0993	-6.8848	0.1955	55.5054
11	1.6237	-0.452	0.4535	1.688	0.2539	1.1681	-0.0317	-0.0077	0.0623	0.1691	0.0228	-0.0695	-0.1605	0.0914	0.0089	0.0933	-0.0262	0.0117	0.0924	0.0011	0.0144	-14.7306	-3.3837	47.4753
12	0.5514	-0.3202	-0.1904	1.7183	0.2999	1.7894	-0.0546	-0.095	0.0133	0.137	0.0381	-0.053	0.0835	0.1073	0.0166	0.0454	-0.0083	0.0058	0.0542	0.0032	0.0088	-13.6462	-9.9914	45.2974
13	4.0567	0.6962	-0.0566	5.3238	1.6888	1.0563	0.0448	-0.3039	0.332	0.6081	-0.2772	1.0507	0.0636	-0.2236	0.2324	0.3003	0.0236	0.1344	0.313	-0.0022	0.2387	-29.2225	-14.9979	59.9884
14	0.1236	-0.3462	0.0495	1.5045	0.5551	1.1178	-0.0553	-0.043	-0.0472	0.2838	0.0452	0.1065	0.1746	-0.0104	0.0101	0.1353	0.0234	0.0295	0.0965	0.0326	0.0654	-15.3967	-22.0516	52.344
15	2.3831	-0.0018	-0.4454	2.7195	-0.0469	3.1372	0.0089	-0.1626	-0.2828	0.3947	0.0491	-0.2292	0.3181	0.1462	-0.058	0.18	0.0923	-0.0593	0.0897	0.0289	0.1283	-2.1629	-39.4909	46.4646
16	0.5677	-0.6653	-0.0882	3.3395	2.3554	4.468	-0.0883	-0.1255	-0.2312	0.3986	0.1669	-0.4462	0.4868	0.3115	-0.0785	0.3046	0.1152	-0.0538	0.191	0.0703	0.4169	0.2201	-47.7237	44.7151
17	1.7508	-0.4558	0.4453	2.0088	-0.3104	2.1976	0.0643	0.0106	-0.3888	0.1691	-0.0146	0.1002	0.4251	0.0945	-0.0497	0.2003	0.0358	0.016	0.0094	0.0163	0.1805	-13.6549	-47.2658	40.5758
18	1.0313	-0.2247	0.3779	1.512	0.1498	1.5907	0.0212	-0.0219	-0.2634	0.1369	-0.0211	0.1436	0.1995	0.004	-0.0001	0.0879	0.0133	0.0409	0.029	-0.0068	0.1512	-19.3279	-37.6654	36.0124
19	1.3009	-0.0355	-0.4187	1.1894	0.4677	1.4777	-0.0226	-0.044	-0.1596	0.1063	-0.0422	0.1385	0.2285	0.0482	0.0647	0.0839	0.0161	0.0426	0.0147	0.0201	0.0862	-18.7847	-32.3391	40.0797
20	1.7883	2.9467	-0.0677	9.7182	0.185	4.2737	-0.149	0.1687	-0.209	-1.0764	0.2279	-0.2659	0.1461	0.2611	-0.0789	0.2032	0.063	0.0531	0.2311	-0.0253	0.1412	-2.78	-27.8109	25.9379
21	0.6487	-0.0427	0.0276	1.2574	1.1091	0.9898	-0.0124	-0.0005	-0.0424	0.1576	0.0901	-0.0902	0.1337	0.096	-0.0777	0.0818	0.034	0.0077	0.0905	0.0127	0.074	-7.1324	-24.713	42.4034
22	2.3495	-0.141	-0.4513	3.228	1.2118	2.4396	-0.0869	0.1288	-0.1045	-0.2599	-0.1788	0.7518	-0.0782	-0.3932	0.2657	0.0757	-0.0335	-0.1394	0.2324	-0.091	0.4168	-46.9381	-24.968	20.4049
23	3.0095	-0.5185	0.5291	6.323	-0.6371	3.1176	-0.0257	0.0424	-0.3598	-0.5951	-0.0227	1.0137	0.326	-0.7097	0.0484	0.144	-0.1	-0.174	0.3527	-0.1386	0.562	-51.4591	-31.7862	17.4076
24	2.1774	-0.0012	0.5968	1.7608	-0.6045	2.2508	0.1071	0.2208	-0.4387	-0.2932	-0.0934	0.5487	0.2216	-0.171	-0.0138	0.111	-0.0389	-0.0864	0.1166	-0.1272	0.3337	-38.5862	-37.2152	19.5286
25	1.0849	-0.3394	0.7408	1.6303	-0.0066	2.0235	0.0394	0.0959	-0.3053	-0.0904	-0.0544	0.2926	0.1807	-0.0129	0.015	0.0525	-0.041	0.0077	0.0615	-0.052	0.211	-30.8193	-33.8152	27.4243
26	1.6758	-0.2091	-0.5681	1.417	0.1571	1.8601	-0.0313	0.0588	-0.1604	-0.0753	-0.0473	0.2333	0.2149	-0.1735	0.0785	0.0455	-0.0342	-0.0053	0.0411	-0.0376	0.1408	-29.8252	-27.1648	27.9333
27	1.0089	-1.0909	0.4988	9.0236	2.5645	4.386	0.091	-0.0673	-0.3296	0.9404	-0.1085	0.3602	0.4982	-0.3364	0.0176	0.2393	-0.1319	0.1132	0.3493	0.0406	0.4673	-44.4301	-26.4358	43.3876
28	0.9659	0.1012	0.3686	1.8989	-0.1	1.3494	-0.0155	-0.0186	-0.0916	-0.0497	-0.0424	0.4347	0.1106	-0.2173	0.0578	0.0143	-0.0264	-0.0065	0.0816	-0.0223	0.1917	-38.2183	-16.5209	30.6269
29	2.9553	0.2977	-0.0664	2.7286	0.0105	1.7153	-0.1837	-0.3227	-0.1566	0.2049	0.0775	-0.13	0.1837	0.5123	0.1062	0.0973	0.0465	-0.0293	0.2271	0.0525	0.0797	10.1506	18.3553	31.9073
30	4.2927	0.7349	-0.8951	1.8094	0.1843	2.922	-0.165	-0.584	-0.2165	0.3228	0.0502	-0.1627	0.3549	0.4512	0.1147	0.1561	0.0721	-0.0314	0.2153	0.0932	0.0748	6.0738	14.7602	39.0216
31	1.1397	0.0155	0.1033	1.0882	0.0881	1.69	-0.0346	-0.3286	0.0293	0.2885	0.0356	0.058	-0.099	0.0582	-0.0009	0.1122	0.0079	-0.0016	0.1219	0.0212	0.0684	-3.3103	24.6233	34.4988
32	1.6692	-0.1429	0.4123	0.6426	0.0954	1.6656	-0.0419	-0.1502	-0.0129	0.1292	0.0691	0.0429	-0.136	0.0791	-0.0272	0.084	-0.008	0.0126	0.0334	0.0205	0.0836	-5.5696	27.9635	23.1226
33	1.0381	-0.0408	-0.4405	1.0794	-0.1213	1.2249	0.0127	-0.1141	0.0369	0.0998	0.0555	-0.0487	-0.1072	0.0904	-0.0682	0.0323	-0.0098	-0.0036	0.0238	-0.0008	0.0326	0.4175	29.9946	19.8654
34	4.7257	0.3781	-3.4084	1.2712	0.8547	8.0699	-0.3187	0.3589	-0.4203	0.0498	0.0221	0.0282	0.6833	-0.5818	0.2966	0.1148	-0.0504	0.0032	0.0516	-0.0116	0.1674	-0.6835	9.4403	12.5442
35	1.5756	-0.0727	-0.4619	0.9694	0.0993	0.6392	-0.0588	-0.1181	-0.1084	-0.0114	0.0197	-0.1066	0.0236	0.2665	0.0391	0.0365	-0.0001	-0.0136	0.1185	0.0125	0.092	11.052	21.4389	15.719
36	2.758	-0.0876	-0.1208	3.5316	0.3482	3.535	0.0837	0.4254	0.0759	-0.2167	-0.0292	0.1534	-0.2469	-0.4514	-0.0545	0.1536	0.1449	-0.0207	0.2104	0.0304	0.1504	-25.2522	44.3204	0.1663
37	2.191	0.4404	-1.1512	2.1763	1.4573	4.9874	0.1682	0.3702	0.3467	-0.163	-0.1661	0.3436	-0.5152	-0.7338	-0.0021	0.148	0.1849	-0.0579	0.2656	0.0155	0.2678	-32.3727	46.6476	4.5873
38	1.7832	0.1741	0.3042	1.3034	0.8236	1.7157	-0.0031	0.0519	-0.0288	0.0044	-0.0577	0.3242	-0.1905	-0.4561	0.0608	0.0807	0.0737	-0.0124	0.1776	-0.0013	0.1792	-26.9904	36.1049	12.3484
39	1.7219	-0.0959	0.3018	0.7885	0.3871	2.4366	0.0096	0.0175	-0.0574	0.0575	0.005	0.1302	-0.0988	-0.1969	-0.0147	0.0528	0.0307	0.0064	0.0271	0.0032	0.0898	-15.2973	34.0071	14.4134
40	1.1019	-0.2574	-0.4828	1.8918	0.1001	1.5831	0.0262	0.0647	-0.0023	-0.0419	-0.0136	0.0688	-0.1398	-0.1449	-0.0126	0.0181	0.0146	-0.0051	0.0163	0.007	0.0516	-11.922	33.425	8.2029
41	7.9048	1.5588	-3.079	0.6173	0.5129	5.6239	0.4864	-0.7311	0.6496	0.0342	-0.146	0.1328	-0.7612	0.2847	-0.3405	0.4069	-0.0091	0.0467	0.0839	-0.0505	0.2594	-6.9414	54.0374	11.4967
42	1.0495	-0.0537	-0.348	1.2991	0.4213	1.1196	0.0777	0.1256	0.1158	-0.1591	-0.0232	-0.0282	-0.3748	-0.0861	-0.0545	0.1602	0.0291	0.0168	0.0486	0.0161	0.0482	-9.0412	42.6556	-1.7087
43	3.0168	-1.197	-0.6442	3.2108	0.2649	2.9947	0.0724	0.381	0.0854	-0.052	0.0309	0.1507	-0.3031	-0.3722	-0.1033	0.1647	0.0828	-0.0124	0.2105	0.032	0.0214	-6.8645	36.1644	-23.2387
44	4.1132	-2.0442	-1.7366	2.6867	1.5089	2.7371	0.1278	0.6919	-0.044	-0.4272	-0.1381	0.0934	-0.3566	-0.4043	0.0103	0.264	0.0469	-0.0314	0.3217	0.0547	0.0363	-3.458	35.6465	-31.3149
45	1.6226	-0.1391	0.0464	1.2374	0.2245	1.9513	0.1003	0.3432	0.1363	-0.3218	-0.0016	-0.1507	-0.3298	0.1188	-0.0987	0.1949	-0.0288	0.0683	0.1714	0.0281	0.0374	7.9407	38.526	-23.2472
46	1.7211	-0.041	-0.1084	1.122	-0.1835	1.9255	0.0325	0.1818	0.054	-0.137	0.0765	-0.0829	-0.2505	0.1522	-0.109	0.1248	-0.0674	0.0377	0.1127	-0.041	0.044	10.0931	35.2394	-12.2647
47	0.9502	-0.1033	-0.4097	1.616	0.8424	1.2595	0.0386	0.096	0.0944	-0.1425	0.036	-0.0305	-0.2208	0.0682	-0.0746	0.117	-0.0315	0.0302	0.0462	0.006	0.0324	4.7401	36.5872	-7.981
48	5.1621	1.2347	-2.412	4.8111	-2.5352	3.2152	-0.3077	0.1832	-0.5292	-0.4295	-0.0998	-0.0782	0.5764	0.1575	0.4075	0.1918	0.0305	0.0203	0.1088	-0.0499	0.1629	-1.0905	16.3644	-12.1311
49	1.415	-0.4129	-0.4972	0.8244	0.506	0.8842	0.0928	0.2156	-0.0321	-0.0472	-0.0673	0.1372	-0.161	-0.1714	-0.0255	0.0907	0.0265	-0.0015	0.0922	0.001	0.0549	-8.306	31.3289	-7.8604
50	3.0156	0.5245	0.3173	1.3762	-0.9197	3.8864	-0.0422	-0.3008	-0.0026	0.1093	0.2601	-0.2706	-0.2337	0.7001	-0.2179	0.0581	-0.0504	-0.0562	0.4573	-0.1148	0.2607	31.708	31.1482	14.144
51	3.7722	0.0193	0.4894	0.9686	-1.2835	9.4311	-0.1537	-0.1391	0.2647	0.1276	-0.0682	-0.5513	-0.5095	1.1377	0.222	0.1412	-0.0933	-0.0832	0.58	-0.1177	0.4964	39.7143	32.6529	10.835
52	1.6234	-0.471	0.0475	2.054	-0.6799	1.6263	-0.0247	-0.0087	0.0091	-0.0739	0.067	-0.4389	-0.0792	0.5875	-0.0423	0.0545	-0.1004	0.0319	0.3309	-0.0953	0.2361	31.7279	30.243	-0.7325
53	2.0093	-0.6935	-0.013	1.3482	-0.0644	1.4821	0.0385	0.1025	-0.0157	-0.1035	0.0351	-0.1573	-0.1605	0.3295	-0.0736	0.0659	-0.0942	0.0345	0.1602	-0.0643	0.1287	20.4256	32.4222	-2.2449
54	1.0711	0.5307	-0.0631	2.1848	0.4518	1.4889	0.0003	-0.015	0.0353	-0.0514	0.0429	-0.203	-0.0935	0.2719	-0.0432	0.0286	-0.0546	0.0248	0.1148	-0.0394	0.0837	16.5573	30.1665	2.8904
55	2.703	0.4046	-2.4026	2.5939	-1.8315	3.688	0.3868	0.1287	0.7237	0.0199	0.0894	-0.2419	-0.7175	0.1181	-0.4763	0.4283	-0.1885	0.0143	0.3377	-0.0538	0.4465	18.7628	49.9817	10.541
56	1.2207	0.0238	-0.0007	0.6817	-0.4936	1.0472	0.0067	-0.1635	0.0987	0.0432	0.0549	-0.1182	-0.1862	0.2911	-0.0616	0.0851	-0.0809	-0.0097	0.2039	-0.0601	0.1431	15.9313	33.6069	16.1709

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 29
2	X-RAY DIFFRACTION	2	A	30 - 61
3	X-RAY DIFFRACTION	3	A	62 - 104
4	X-RAY DIFFRACTION	4	A	105 - 154
5	X-RAY DIFFRACTION	5	A	155 - 193
6	X-RAY DIFFRACTION	6	A	194 - 214
7	X-RAY DIFFRACTION	7	A	215 - 256
8	X-RAY DIFFRACTION	8	B	3 - 29
9	X-RAY DIFFRACTION	9	B	30 - 61
10	X-RAY DIFFRACTION	10	B	62 - 104
11	X-RAY DIFFRACTION	11	B	105 - 154
12	X-RAY DIFFRACTION	12	B	155 - 193
13	X-RAY DIFFRACTION	13	B	194 - 214
14	X-RAY DIFFRACTION	14	B	215 - 256
15	X-RAY DIFFRACTION	15	C	3 - 29
16	X-RAY DIFFRACTION	16	C	30 - 61
17	X-RAY DIFFRACTION	17	C	62 - 104
18	X-RAY DIFFRACTION	18	C	105 - 154
19	X-RAY DIFFRACTION	19	C	155 - 193
20	X-RAY DIFFRACTION	20	C	194 - 214
21	X-RAY DIFFRACTION	21	C	215 - 256
22	X-RAY DIFFRACTION	22	D	3 - 29
23	X-RAY DIFFRACTION	23	D	30 - 61
24	X-RAY DIFFRACTION	24	D	62 - 104
25	X-RAY DIFFRACTION	25	D	105 - 154
26	X-RAY DIFFRACTION	26	D	155 - 193
27	X-RAY DIFFRACTION	27	D	194 - 214
28	X-RAY DIFFRACTION	28	D	215 - 256
29	X-RAY DIFFRACTION	29	E	3 - 29
30	X-RAY DIFFRACTION	30	E	30 - 61
31	X-RAY DIFFRACTION	31	E	62 - 104
32	X-RAY DIFFRACTION	32	E	105 - 154
33	X-RAY DIFFRACTION	33	E	155 - 193
34	X-RAY DIFFRACTION	34	E	194 - 214
35	X-RAY DIFFRACTION	35	E	215 - 256
36	X-RAY DIFFRACTION	36	F	3 - 29
37	X-RAY DIFFRACTION	37	F	30 - 61
38	X-RAY DIFFRACTION	38	F	62 - 104
39	X-RAY DIFFRACTION	39	F	105 - 154
40	X-RAY DIFFRACTION	40	F	155 - 193
41	X-RAY DIFFRACTION	41	F	194 - 214
42	X-RAY DIFFRACTION	42	F	215 - 256
43	X-RAY DIFFRACTION	43	G	3 - 29
44	X-RAY DIFFRACTION	44	G	30 - 61
45	X-RAY DIFFRACTION	45	G	62 - 104
46	X-RAY DIFFRACTION	46	G	105 - 154
47	X-RAY DIFFRACTION	47	G	155 - 193
48	X-RAY DIFFRACTION	48	G	194 - 214
49	X-RAY DIFFRACTION	49	G	215 - 256
50	X-RAY DIFFRACTION	50	H	3 - 29
51	X-RAY DIFFRACTION	51	H	30 - 61
52	X-RAY DIFFRACTION	52	H	62 - 104
53	X-RAY DIFFRACTION	53	H	105 - 154
54	X-RAY DIFFRACTION	54	H	155 - 193
55	X-RAY DIFFRACTION	55	H	194 - 214
56	X-RAY DIFFRACTION	56	H	215 - 256

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