PDB-4cv1: Crystal structure of S. aureus FabI in complex with NADPH and CG400549

ID or keywords:

Entry

Database: PDB / ID: 4cv1

Title

Crystal structure of S. aureus FabI in complex with NADPH and CG400549

Components

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

Keywords

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

Function / homology

Function and homology information

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

Biological species

ESCHERICHIA COLI (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.95 Å

Authors

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

Citation

Journal: J.Biol.Chem. / Year: 2014
Title: Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
Authors: Schiebel, J. / Chang, A. / Shah, S. / Lu, Y. / Liu, L. / Pan, P. / Hirschbeck, M.W. / Tareilus, M. / Eltschkner, S. / Yu, W. / Cummings, J.E. / Knudson, S.E. / Bommineni, G.R. / Walker, S.G. ...

History

Deposition	Mar 22, 2014	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 16, 2014	Provider: repository / Type: Initial release
Revision 1.1	Apr 30, 2014	Group: Database references
Revision 1.2	Aug 13, 2014	Group: Atomic model / Database references ...Atomic model / Database references / Derived calculations / Non-polymer description
Revision 1.3	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	4cv1.cif.gz	833.5 KB	Display	PDBx/mmCIF format
PDB format	pdb4cv1.ent.gz	699.7 KB	Display	PDB format
PDBx/mmJSON format	4cv1.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4cv1_validation.pdf.gz	4.9 MB	Display	wwPDB validaton report
Full document	4cv1_full_validation.pdf.gz	4.8 MB	Display
Data in XML	4cv1_validation.xml.gz	87.1 KB	Display
Data in CIF	4cv1_validation.cif.gz	116.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cv/4cv1 ftp://data.pdbj.org/pub/pdb/validation_reports/cv/4cv1	HTTPS FTP

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Related structure data

Related structure data	4bkuC 4cuzC 4cv0C 4cv2C 4cv3C 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4d45-1 4bng-2 6yur-3 4cuz-1 6tbb-1 4d41-2 4d45-2 4d42-2 4nk5-5 4nk5-4 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

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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) #34 - Oct 2002 Dihydrofolate Reductase similarity (1) #77 - May 2006 Glucose Oxidase similarity (1) #57 - Sep 2004 Catalase similarity (1)

Deposited unit

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

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

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

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

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

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

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

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

hetero molecules

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

1

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

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

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

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

hetero molecules

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

2

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

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

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

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

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)	61.897, 108.465, 296.842
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] Mass: 31144.240 Da / Num. of mol.: 8 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) ESCHERICHIA COLI (E. coli) / Strain: BL21(DE3) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q7A6D8, UniProt: A0A0H3JLH9*PLUS, EC: 1.3.1.10

#1: Protein

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

Mass: 31144.240 Da / Num. of mol.: 8 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

ESCHERICHIA COLI (E. coli) / Strain: BL21(DE3) / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q7A6D8, UniProt: A0A0H3JLH9*PLUS, EC: 1.3.1.10

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Non-polymers , 6 types, 878 molecules

#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-NDP / NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE Mass: 745.421 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₃₀N₇O₁₇P₃
#4: Chemical	ChemComp-PT6 / 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one Mass: 340.439 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₉H₂₀N₂O₂S
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 849 / 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 Å³/Da / Density % sol: 38.62 % / Description: NONE
Crystal grow	pH: 8 / Details: 0.2 M LI2SO4, 24% PEG 3350, pH 8.0

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Sep 13, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9184 Å / Relative weight: 1
Reflection	Resolution: 1.95→47.56 Å / Num. obs: 146661 / % possible obs: 100 % / Observed criterion σ(I): 6 / Redundancy: 16.6 % / R_merge(I) obs: 0.16 / Net I/σ(I): 15.6
Reflection shell	Resolution: 1.95→2.06 Å / Redundancy: 14.8 % / R_merge(I) obs: 1.35 / Mean I/σ(I) obs: 2.4 / % possible all: 100

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4ALK

4alk

Resolution: 1.95→47.56 Å / Cor.coef. F_o:F_c: 0.964 / Cor.coef. F_o:F_c free: 0.933 / SU B: 9.154 / SU ML: 0.125 / Cross valid method: THROUGHOUT / ESU R: 0.171 / ESU R Free: 0.164 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23083	7315	5 %	RANDOM
R_work	0.16805	-	-	-
obs	0.17113	139150	99.94 %	-

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: 30.146 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.5 Å²	0 Å²	0 Å²
2-	-	-1.13 Å²	0 Å²
3-	-	-	2.62 Å²

Refinement step

Cycle: LAST / Resolution: 1.95→47.56 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15969	0	630	849	17448

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.022	17239
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.628	1.98	23355
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.833	5	2150
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.371	25.039	766
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.116	15	3010
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.96	15	93
X-RAY DIFFRACTION	r_chiral_restr	0.09	0.2	2608
X-RAY DIFFRACTION	r_gen_planes_refined	0.013	0.02	13971
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	1.346	1.5	10466
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.016	2	16780
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.633	3	6773
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	5.276	4.5	6549
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: 1.95→2.001 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.315	366	-
R_work	0.265	10337	-
obs	-	-	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	1.5933	-0.3584	0.7724	3.0324	-0.2273	3.0814	-0.1404	0.2193	0.0456	-0.4341	-0.0147	-0.3362	-0.0355	0.2221	0.1551	0.1156	-0.0094	0.0667	0.1557	0.0314	0.0563	27.9943	7.8462	44.3649
2	4.4909	0.8563	1.3509	1.6987	0.8937	3.3781	-0.1108	0.5066	0.0316	-0.4531	-0.0176	-0.39	-0.1492	0.5588	0.1283	0.1781	-0.0218	0.125	0.3319	0.0933	0.1361	35.4269	12.5706	40.8128
3	1.287	-0.7457	0.7665	0.8813	-0.5529	2.1689	-0.0856	0.1151	0.0306	-0.1079	-0.0154	-0.2313	-0.2912	0.2472	0.1009	0.1336	-0.0711	0.0428	0.174	0.0533	0.1525	33.0258	19.0427	53.1034
4	0.6116	-0.2454	0.2751	0.9632	-0.587	2.0903	-0.0459	0.0574	0.0265	-0.0499	-0.0005	-0.0968	-0.1913	0.1958	0.0464	0.0356	-0.0261	0.0102	0.0728	0.0371	0.044	28.8543	14.9803	63.2019
5	0.9138	-0.0997	0.2281	1.0285	-0.1515	1.0553	-0.0475	0.0785	0.0048	0.0382	-0.0351	-0.1489	-0.1361	0.1042	0.0826	0.0564	0.0006	0.0104	0.0752	0.0311	0.0424	23.1052	11.193	62.5951
6	7.4339	2.9453	1.7477	2.1571	0.1137	2.4914	0.1811	-0.0911	-0.6388	0.2722	-0.0682	-0.4133	0.1065	0.5189	-0.1129	0.1214	0.0923	0.0413	0.2056	0.0567	0.2683	36.4347	-5.5899	62.0734
7	0.9347	0.7208	-0.1635	0.7278	0.1787	0.5786	-0.1342	0.0312	-0.2341	-0.0909	0.0154	-0.1418	0.0665	0.0006	0.1188	0.0815	0.0184	0.054	0.0799	0.0085	0.0813	20.5389	-0.771	56.2858
8	1.1144	-0.2106	-0.3453	3.7984	-1.6523	4.7594	-0.0042	-0.3361	0.1338	0.1898	-0.0549	0.0056	-0.2473	0.0969	0.0591	0.1679	-0.0493	-0.0626	0.1815	-0.024	0.0536	24.0292	18.5814	97.3395
9	2.1774	0.4922	-2.5643	4.3383	-3.5644	6.0565	0.1235	-0.3524	0.282	0.4542	-0.0253	-0.1977	-0.4613	0.4096	-0.0982	0.2611	-0.0885	-0.103	0.1594	-0.0274	0.0971	28.5522	26.012	99.0873
10	1.263	-0.6258	1.271	1.3759	0.0338	3.6263	-0.0645	-0.1164	0.1647	0.079	-0.0141	-0.2434	-0.3135	0.2677	0.0786	0.0848	-0.0826	-0.0485	0.1261	0.0204	0.0779	34.136	21.9335	86.844
11	1.1194	-0.2724	0.8634	0.6605	-0.3123	2.2935	-0.0246	-0.0589	-0.0251	0.0507	-0.0177	-0.139	-0.2702	0.1726	0.0423	0.0583	-0.0328	-0.025	0.043	0.0155	0.0418	28.9606	16.5726	78.0747
12	1.0269	-0.3783	-0.3787	1.2618	-0.1488	0.9044	-0.0658	-0.0697	0.0126	0.1325	0.008	-0.1749	-0.2351	0.1164	0.0579	0.1025	-0.0261	-0.0283	0.075	0.0397	0.0586	25.0277	11.4925	79.5854
13	4.1161	0.4219	-1.3066	7.8861	-2.6319	2.9492	-0.279	0.1467	1.1259	-0.1747	0.5259	0.7731	-0.5797	-0.4489	-0.2469	0.402	0.1296	-0.1753	0.1952	0.0488	0.4465	8.1741	24.9062	80.6634
14	0.6683	0.4013	-0.1328	0.4207	0.2105	1.4415	0.0081	-0.0734	0.0332	0.1132	-0.0826	-0.0006	-0.1244	-0.0734	0.0745	0.1556	0.001	-0.0419	0.0949	0.0346	0.0373	13.8704	9.9716	87.5246
15	2.6022	-0.3967	-0.3242	4.708	0.8019	1.9618	0.0965	-0.4348	-0.2804	0.2427	-0.1714	-0.168	0.1481	-0.0528	0.0749	0.1936	-0.0427	-0.0201	0.1941	0.107	0.0683	10.9113	-8.8706	99.8038
16	2.8117	3.6563	0.6548	7.2102	1.5485	3.7178	0.2389	-0.4275	-0.4111	0.4718	-0.177	-0.1459	0.4165	-0.1858	-0.0619	0.3039	-0.0441	-0.024	0.2825	0.1576	0.1298	6.0833	-16.2702	103.2064
17	1.3334	-0.7216	0.0084	2.1329	0.7954	3.0806	0.0661	-0.2168	-0.217	0.1766	-0.0867	0.0002	0.3536	-0.3765	0.0206	0.1187	-0.063	0.0066	0.1273	0.0687	0.0744	-0.5773	-13.9175	91.1991
18	1.1541	-0.1079	-0.4825	0.6676	0.1944	2.1747	0.0134	-0.172	-0.1091	-0.0022	-0.0151	-0.0181	0.1547	-0.1803	0.0017	0.0439	-0.0256	-0.0007	0.0688	0.0412	0.0486	3.7419	-9.7749	81.2109
19	0.3155	0.1062	0.2013	1.1269	-0.0855	1.0372	-0.0079	-0.0482	-0.1114	0.0792	-0.0448	0.013	0.1183	-0.1846	0.0527	0.0768	-0.0037	0.0185	0.0946	0.0198	0.0813	7.5436	-4.1727	81.6131
20	12.3973	6.8964	-3.8854	9.3673	-2.0647	3.841	-0.2589	0.2657	-1.1048	-0.0744	0.1748	-0.937	0.643	-0.0035	0.0841	0.2729	0.0736	-0.0088	0.072	0.0439	0.2614	25.0382	-17.7474	82.8889
21	0.7943	0.2697	-0.6351	0.3191	-0.0749	0.9686	-0.0166	-0.1658	-0.2112	0.0679	-0.0604	-0.1081	0.0287	0.0659	0.0771	0.0818	0.0155	-0.0274	0.088	0.0557	0.0866	19.4711	-1.6842	88.1522
22	4.347	-1.4458	-1.0876	2.9136	-1.3616	3.4418	-0.0752	0.5078	-0.0046	-0.3674	0.0783	0.1614	0.186	-0.2788	-0.0032	0.1826	-0.1051	-0.0345	0.2158	-0.0184	0.0295	0.2301	-5.0588	46.975
23	4.2828	1.1595	-1.5123	2.5146	-1.2674	3.0636	-0.1654	0.4506	-0.2603	-0.4264	0.0688	0.2125	0.2102	-0.5943	0.0966	0.2125	-0.1062	-0.0579	0.2628	-0.0592	0.0795	-7.3023	-10.1206	44.9937
24	1.4546	-0.6062	-0.3677	0.9247	-0.464	1.9463	-0.0669	0.0681	-0.0685	-0.2954	0.1687	0.1264	0.2733	-0.2586	-0.1018	0.1707	-0.116	-0.0242	0.1019	-0.0036	0.0492	-3.1941	-14.9796	57.4878
25	1.0743	0.0716	-0.6102	1.2465	0.3398	1.839	-0.0677	-0.0809	-0.1848	-0.0882	0.0513	-0.0841	0.1983	-0.1465	0.0164	0.0435	-0.0251	0.005	0.0748	0.0209	0.0399	1.9604	-9.9594	66.2183
26	1.0234	-0.0398	0.1491	0.8228	-0.2968	0.9454	-0.0226	0.0183	-0.1135	-0.0653	0.0041	-0.0848	0.1753	-0.1667	0.0185	0.0552	-0.0135	0.0153	0.0755	-0.0063	0.0735	7.2128	-6.043	64.6499
27	10.611	7.5418	-1.5358	5.3626	-1.034	1.7843	0.3792	-0.1792	0.6859	0.2694	-0.1466	0.4848	-0.186	-0.5249	-0.2326	0.096	0.0967	0.0295	0.2593	0.0582	0.2433	-6.3185	11.0578	62.8303
28	1.5185	0.2854	-0.5027	1.3944	0.0077	0.7892	-0.0707	0.188	0.0575	-0.0894	0.1008	-0.1089	0.0441	-0.1137	-0.0301	0.0704	0.0034	0.017	0.0955	0.0045	0.0156	8.9335	4.8735	56.4381
29	5.0367	1.0381	0.1794	2.3448	1.5747	1.4498	-0.1764	-0.4592	-0.0434	0.2148	0.1324	-0.0687	0.0315	0.3	0.044	0.1747	0.0554	-0.0603	0.2099	0.023	0.0362	31.0781	-8.558	171.2505
30	4.9541	-1.1293	-1.9648	2.6396	0.8029	2.6688	-0.1885	-0.7473	-0.2493	0.6025	0.2212	-0.5435	0.1957	0.5444	-0.0328	0.1863	0.1287	-0.1275	0.3316	0.0326	0.1659	38.3864	-13.8108	173.3575
31	1.4818	0.2993	-0.0512	1.0627	-0.2009	2.51	-0.1401	-0.0789	-0.0141	0.1473	0.1515	-0.0717	0.2326	0.4002	-0.0114	0.0863	0.0945	-0.0227	0.1296	0.0051	0.0745	34.5373	-18.1733	160.4843
32	1.0064	-0.1304	-0.7834	1.3712	-0.4862	2.0329	-0.11	-0.0519	-0.0425	0.1189	0.0839	-0.0882	0.1669	0.2204	0.0261	0.0475	0.0342	-0.0399	0.0857	-0.0144	0.0864	29.7406	-12.3893	151.7581
33	1.7038	-0.2325	-0.1933	0.5256	0.0876	1.2982	-0.0897	-0.0502	-0.0517	-0.0033	0.0417	-0.065	0.0971	0.0818	0.048	0.0403	0.0216	-0.013	0.0363	0.0126	0.0593	24.0217	-8.8803	153.3506
34	13.6311	-1.1968	-2.1911	3.1827	-0.9049	1.1371	0.5049	0.552	0.9575	-0.2326	-0.6106	-0.7694	-0.1948	0.4109	0.1058	0.2428	-0.0476	-0.0218	0.4533	0.0903	0.3254	37.6433	8.6024	155.924
35	1.2476	-0.2965	-0.1502	0.7369	0.6582	0.6023	-0.1083	-0.1024	0.087	0.0342	0.1033	-0.0029	0.0082	0.0859	0.005	0.08	0.0094	-0.0339	0.0697	0.0128	0.076	22.566	2.0952	161.9409
36	1.6172	0.8888	0.232	3.6379	-0.3688	1.8498	0.0624	0.4972	-0.1747	-0.3476	-0.0908	0.1133	0.0952	0.013	0.0284	0.1218	0.0422	-0.0253	0.2078	-0.0851	0.0375	22.3514	-9.3742	117.9867
37	1.9461	-0.8701	0.1071	4.7228	-0.3922	1.643	0.0626	0.5951	-0.2905	-0.3082	-0.2255	-0.0926	0.1208	0.2327	0.1629	0.1683	0.0396	0.0217	0.2466	-0.0824	0.0752	27.1492	-16.4506	114.1529
38	1.9005	0.294	-1.561	0.9239	-0.7122	3.1698	-0.0688	0.182	-0.2312	-0.2586	-0.0518	-0.1528	0.3545	0.2197	0.1207	0.0922	0.0514	0.0244	0.1059	-0.0405	0.0589	32.9746	-15.1454	127.0518
39	0.9241	0.1559	-0.5445	0.9025	-0.4185	1.886	-0.0097	0.0629	0.0451	-0.068	0.0156	-0.0833	0.1376	0.1799	-0.006	0.0259	0.0225	-0.0138	0.0562	-0.0256	0.0563	28.7486	-11.539	136.8473
40	0.8087	0.4663	0.1208	1.5459	-0.0437	0.9512	-0.0154	0.0281	0.0655	-0.0658	-0.0104	0.0028	0.0938	0.1388	0.0258	0.0244	-0.0016	-0.0029	0.0441	-0.0062	0.0615	24.806	-5.736	136.474
41	1.4189	-1.7056	-0.0502	5.1213	-0.1405	1.2975	-0.2764	0.048	-0.4428	0.0539	0.213	0.4942	0.3363	-0.2343	0.0635	0.2537	-0.0884	-0.0157	0.1573	-0.039	0.2776	7.8994	-18.4388	134.7504
42	0.5658	-0.3395	-0.0526	0.34	0.0061	1.1221	0.0206	0.1272	-0.0355	-0.0879	-0.0169	0.089	0.0465	-0.0652	-0.0037	0.0783	-0.0167	-0.0549	0.0731	0.0092	0.0865	13.1064	-2.6982	130.0147
43	3.4506	0.2927	-0.8382	3.5527	0.9603	2.538	0.0603	0.503	0.3861	-0.4482	-0.1084	-0.0056	-0.3893	-0.1585	0.048	0.2117	0.0312	-0.0688	0.1457	0.1118	0.1329	8.9858	17.9798	121.6618
44	3.8538	-1.7709	-1.7727	5.3405	1.6881	4.8832	0.4023	0.5412	0.7265	-0.6622	-0.1185	-0.057	-1.0756	-0.3284	-0.2838	0.3697	0.0511	-0.0516	0.1552	0.1663	0.2681	4.5475	25.5387	119.9685
45	0.4732	0.1457	0.0563	0.8974	0.0473	2.5184	-0.008	0.199	0.1598	-0.0533	0.1104	0.3247	-0.4991	-0.2518	-0.1024	0.174	0.0783	-0.0707	0.1306	0.0737	0.2702	-1.4149	21.0466	132.0936
46	0.6423	-0.226	-0.0105	0.879	0.2493	1.7186	-0.0668	0.1656	0.1529	0.0032	0.051	0.2443	-0.2554	-0.1281	0.0158	0.1071	0.0293	-0.0411	0.0859	0.0676	0.187	3.6925	15.2463	140.7835
47	1.0311	0.2125	0.3004	2.9981	0.3284	1.1687	-0.0743	0.0238	0.09	0.0346	0.0288	0.2567	-0.1879	-0.1521	0.0455	0.0503	0.0178	-0.0382	0.035	0.0251	0.1104	7.0559	9.6657	138.9197
48	9.1172	-4.456	-0.0222	5.5187	-1.3019	1.3407	-0.2623	-0.3924	0.8202	0.1681	0.4237	-0.4196	-0.4113	0.1111	-0.1615	0.2889	-0.0837	-0.0205	0.1139	-0.0207	0.3198	24.1696	23.2222	139.035
49	0.3356	-0.0693	0.0717	2.2967	0.5914	0.9806	-0.0103	0.1565	-0.0083	-0.1539	0.0453	-0.14	-0.1385	0.0421	-0.0351	0.0824	-0.0256	-0.0286	0.0928	0.022	0.0657	18.6839	8.827	131.1321
50	1.9076	-0.9397	0.3378	1.5678	0.0397	3.6035	-0.1675	-0.2045	-0.1371	0.4836	0.1963	0.3749	-0.0989	-0.0711	-0.0288	0.2143	0.0957	0.0823	0.1423	0.0494	0.1626	3.0911	4.5535	173.5486
51	1.8553	-0.1549	0.345	4.0563	-0.9549	4.2201	0.0324	-0.443	-0.1904	0.5752	0.248	0.704	-0.3285	-0.6676	-0.2804	0.3327	0.1168	0.1695	0.2659	0.0624	0.2034	-4.058	9.2015	177.3665
52	0.6207	0.1082	-0.6106	1.3116	-0.0795	1.502	0.0023	-0.0628	0.0795	0.266	0.0418	0.4192	-0.3551	-0.3605	-0.0442	0.2195	0.1746	0.0591	0.2099	0.0113	0.2429	-1.1625	16.1692	165.4292
53	0.6605	-0.0994	0.1357	0.6625	0.354	2.3518	-0.0588	0.0284	0.0528	0.1571	0.0684	0.2416	-0.2533	-0.1497	-0.0096	0.1265	0.0646	0.0214	0.0685	0.0195	0.2014	3.1503	12.6657	155.4624
54	2.324	0.8818	0.2787	2.4313	0.3509	0.7545	-0.0013	-0.0535	0.0516	0.0549	-0.0087	0.1494	-0.2427	-0.1363	0.01	0.0922	0.0489	-0.0025	0.0342	-0.0042	0.1053	8.6549	8.8791	155.986
55	6.8761	-8.4303	0.0918	10.3676	-0.2737	0.8335	0.458	0.4962	-0.8792	-0.5713	-0.4713	1.0824	0.1166	-0.6597	0.0134	0.0761	-0.0475	-0.0112	0.5885	-0.0052	0.3978	-4.7717	-7.9539	155.4644
56	0.9199	-0.2912	-0.0845	0.939	0.0959	1.6342	-0.0472	-0.0206	-0.0642	0.1239	0.059	0.193	-0.0144	-0.0601	-0.0118	0.0378	0.026	0.0055	0.0311	0.0143	0.0892	10.8276	-3.5446	161.8122

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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