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

ID or keywords:

Entry

Database: PDB / ID: 4alj

Title

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

Components

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

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 (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: 2.2 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	4alj.cif.gz	840 KB	Display	PDBx/mmCIF format
PDB format	pdb4alj.ent.gz	703.7 KB	Display	PDB format
PDBx/mmJSON format	4alj.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4alj_validation.pdf.gz	2.9 MB	Display	wwPDB validaton report
Full document	4alj_full_validation.pdf.gz	2.9 MB	Display
Data in XML	4alj_validation.xml.gz	94.6 KB	Display
Data in CIF	4alj_validation.cif.gz	126.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/al/4alj ftp://data.pdbj.org/pub/pdb/validation_reports/al/4alj	HTTPS FTP

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Related structure data

Related structure data	4aliC 4alkSC 4allC 4almC 4alnC C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3ojf-d 4d44-1 6yur-3 4cv1-2 4d45-1 6tbb-1 4d41-2 4d44-2 5ycs-d 6tbc-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) 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) #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)	90.240, 94.756, 94.803
Angle α, β, γ (deg.)	97.95, 112.35, 97.36
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-GLU / GLUTAMIC ACID Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#4: Chemical	ChemComp-CH8 / 5-CHLORO-2-PHENOXYPHENOL Mass: 220.652 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₂H₉ClO₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1222 / 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: 2.92 Å³/Da / Density % sol: 57.9 % / Description: NONE
Crystal grow	pH: 6.5 / Details: 0.1 M K/NA-PHOSPHATE PH 6.5, 35% MPD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.976
Detector	Type: ADSC CCD / Detector: CCD / Date: Jun 24, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976 Å / Relative weight: 1
Reflection	Resolution: 2.2→49.11 Å / Num. obs: 135192 / % possible obs: 94.4 % / Observed criterion σ(I): 6 / Redundancy: 1.85 % / R_merge(I) obs: 0.08 / Net I/σ(I): 5.91
Reflection shell	Resolution: 2.2→2.32 Å / Redundancy: 1.85 % / R_merge(I) obs: 0.35 / Mean I/σ(I) obs: 1.95 / % possible all: 93.2

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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: 2.2→49.11 Å / Cor.coef. F_o:F_c: 0.968 / Cor.coef. F_o:F_c free: 0.937 / SU B: 11.22 / SU ML: 0.137 / Cross valid method: THROUGHOUT / ESU R: 0.203 / ESU R Free: 0.187 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21932	6804	5 %	RANDOM
R_work	0.15782	-	-	-
obs	0.16089	128388	94.45 %	-

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: 47.725 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.3 Å²	0.01 Å²	1.64 Å²
2-	-	-2.06 Å²	-0.65 Å²
3-	-	-	-1.17 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→49.11 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15675	0	584	1222	17481

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	16997
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.788	2.007	23021
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.124	5	2126
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.515	24.908	762
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.175	15	2979
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.181	15	102
X-RAY DIFFRACTION	r_chiral_restr	0.095	0.2	2579
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.02	12722
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	1.413	1.5	10367
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.196	2	16607
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.939	3	6630
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	5.683	4.5	6394
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: 2.2→2.257 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.29	473	-
R_work	0.239	9267	-
obs	-	-	91.84 %

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	4.8047	1.1925	1.0247	2.8688	0.906	1.7496	-0.1573	-0.1504	-0.0292	0.1976	0.1641	-0.1027	0.1253	0.4196	-0.0068	0.0848	0.0331	-0.0455	0.2331	0.0432	0.0605	12.2325	32.7624	20.3349
2	4.0234	0.7546	-0.7096	2.9498	0.1397	3.3727	-0.0872	-0.5687	-0.1281	0.364	-0.0698	-0.0449	0.2914	0.3321	0.1569	0.1572	0.0404	-0.0505	0.2161	0.0829	0.0827	8.4183	29.0369	27.0365
3	0.6479	-0.0934	-0.0994	1.5193	-0.0804	1.9113	-0.0214	-0.2378	-0.0813	0.25	0.0618	0.0163	-0.0089	-0.0711	-0.0404	0.1231	0.0038	0.0177	0.1839	0.0319	0.1071	-1.3115	38.5424	22.4697
4	1.5567	-0.0449	0.776	0.9384	0.2129	1.7088	0.0022	-0.1042	0.0341	0.0713	0.0769	0.0558	-0.1252	0.0136	-0.079	0.1206	0.005	0.0015	0.0915	0.0222	0.1161	-3.2712	42.2009	11.4483
5	1.0402	0.6003	-0.1975	3.0486	0.4713	1.2114	0.0192	-0.1003	0.0191	-0.0116	0.0856	-0.004	-0.1639	0.0792	-0.1048	0.0982	-0.0141	-0.0041	0.1054	-0.011	0.0863	2.8176	44.1503	8.3587
6	5.5502	-0.2991	-2.9487	3.033	3.2182	11.3287	-0.1775	0.3824	-0.2474	0.0538	0.0673	-0.0327	0.4692	-0.7395	0.1102	0.1218	-0.0453	-0.0238	0.1014	0.0251	0.1656	1.8695	23.6657	1.1954
7	1.6508	-0.2132	0.3796	1.363	0.2284	0.9157	0.0384	-0.1242	-0.0714	-0.0987	0.05	-0.1228	-0.1199	0.1892	-0.0884	0.0409	-0.0293	-0.0294	0.17	0.0059	0.1324	13.4292	35.9517	4.1789
8	2.706	0.1213	-0.6801	1.9772	0.3294	2.5586	0.0834	0.2279	0.1586	-0.1896	-0.0173	0.1264	-0.3927	-0.4118	-0.0661	0.1462	0.132	-0.025	0.1672	0.0544	0.1539	-22.7426	58.3861	-11.5683
9	1.9253	0.1211	-1.2643	3.4217	1.045	4.1674	0.2565	0.4492	0.1315	-0.1689	-0.0804	0.4054	-0.4692	-0.7062	-0.1761	0.1093	0.1538	-0.0483	0.2604	0.0169	0.2333	-30.0806	60.6453	-7.5755
10	1.4424	-0.0262	-0.3208	1.9632	0.5624	1.6736	0.0268	-0.041	-0.0124	-0.0197	-0.0813	0.2393	-0.2575	-0.4154	0.0545	0.0882	0.0732	-0.0372	0.1587	0.0184	0.179	-24.6662	49.9738	0.3231
11	1.7601	-0.1317	-0.1599	1.0115	0.3431	1.8881	-0.0142	0.0478	-0.0044	0.0758	0.0487	0.1538	-0.121	-0.1302	-0.0345	0.0907	0.0447	0.0083	0.0464	0.0154	0.1299	-13.2239	47.864	2.2596
12	0.8867	-0.8801	-0.1663	0.9285	-0.0988	1.475	0.0704	0.0212	-0.018	-0.0486	0.0092	0.0644	-0.1576	-0.1413	-0.0796	0.1224	0.0112	0.0015	0.1059	0.0312	0.1563	-9.7188	47.0891	-3.7118
13	17.0885	6.9314	-4.8552	3.5172	-1.1604	7.4	0.4082	-1.1426	0.9783	0.1254	-0.2478	0.3441	-0.7442	0.4626	-0.1604	0.4247	0.0484	0.0111	0.155	-0.069	0.2861	-4.6636	68.1695	-0.3538
14	0.7515	0.3155	-0.2871	1.7468	0.2777	1.2082	0.1358	0.1337	0.0215	-0.1206	-0.0572	0.0078	-0.3	0.0323	-0.0786	0.2115	0.0226	0.0263	0.1212	0.0089	0.1114	-6.7155	56.6865	-13.3061
15	3.3011	-0.4904	-1.522	1.1655	0.9742	2.4303	0.1534	0.5511	0.0574	-0.0114	-0.088	0.1498	-0.1397	-0.2966	-0.0654	0.16	0.0604	-0.0166	0.2272	0.0359	0.0545	-4.6083	50.0116	-34.5691
16	4.3934	-2.7476	-0.8081	4.4969	1.8902	3.424	0.1582	0.7085	0.2331	-0.4959	-0.1592	-0.0965	-0.4344	-0.3334	0.001	0.244	0.0099	-0.0046	0.2872	0.065	0.0198	-1.484	49.6704	-42.7036
17	1.1087	-0.3417	0.142	1.854	-0.0458	2.2772	0.0078	0.3564	0.0794	-0.3038	0.0342	-0.137	-0.2479	0.1567	-0.042	0.227	-0.0272	0.0826	0.194	0.0342	0.047	10.474	52.2682	-34.6867
18	2.0827	-1.0322	0.3509	2.7315	-0.7915	1.4736	0.1017	0.1755	0.0318	-0.1774	-0.0292	-0.0394	-0.2187	0.1687	-0.0725	0.1543	-0.0778	0.0284	0.1456	-0.0394	0.0159	12.5757	48.8315	-23.7637
19	1.4179	-0.4831	-0.0536	1.2868	1.0437	1.0147	0.018	0.1882	0.0056	-0.0431	-0.0112	0.0103	-0.1053	0.0178	-0.0068	0.178	-0.0341	0.0156	0.1241	0.0211	0.0488	7.0267	50.7333	-19.5054
20	8.2729	2.8243	-5.058	5.3374	-3.5749	8.9455	-0.7559	0.2749	-0.7036	-0.4468	0.0055	-0.1075	0.9661	0.0232	0.7504	0.187	0.0253	0.0154	0.0844	-0.0675	0.1735	1.4534	30.3375	-23.7852
21	1.1083	-0.4349	-0.077	0.929	0.4578	0.4699	-0.0403	0.1618	-0.0127	0.0192	-0.0014	0.0032	-0.1307	-0.1289	0.0417	0.1496	0.0287	-0.0234	0.1788	-0.0129	0.0946	-5.7307	45.3423	-19.3208
22	3.3777	1.1033	-0.5498	0.4333	-0.5271	4.8054	0.0776	-0.2599	-0.0587	0.0029	0.062	-0.0396	-0.3129	0.9611	-0.1396	0.0669	-0.1341	-0.057	0.6724	-0.1618	0.2737	33.9796	45.2142	2.565
23	4.276	1.4061	-1.7939	1.541	-0.0279	5.9395	0.095	-0.465	0.1203	0.0909	-0.0352	-0.5848	-0.6522	1.3913	-0.0597	0.0925	-0.1404	-0.082	0.612	-0.1495	0.4582	41.8489	46.6615	-0.712
24	1.6908	-0.2252	0.5747	3.2512	-1.2029	2.1597	0.1089	0.0781	-0.0035	-0.0256	-0.0151	-0.4967	-0.1762	0.5613	-0.0938	0.0489	-0.1078	0.0298	0.3466	-0.1171	0.2204	33.8556	44.426	-12.2546
25	1.8357	-0.0742	-0.047	0.7962	-0.9619	1.6095	0.0737	0.0798	-0.0365	-0.0349	0.025	-0.0245	-0.152	0.2912	-0.0987	0.1344	-0.1189	0.0215	0.2596	-0.0924	0.1401	22.7585	46.5691	-13.8314
26	0.9427	0.6728	-0.2848	1.2318	-0.7659	1.4627	-0.0028	-0.034	0.0189	-0.0861	0.0966	-0.2207	-0.0842	0.1671	-0.0939	0.1164	-0.072	0.0083	0.2461	-0.0595	0.1939	18.9081	44.2	-8.7461
27	4.1775	-0.1754	-3.1499	4.4605	-0.9654	4.9368	0.7421	0.2293	1.1601	0.0372	0.2422	-0.3141	-0.9938	0.3071	-0.9843	0.7261	-0.2066	0.1876	0.4153	-0.0848	0.6771	21.0169	64.1107	-1.0266
28	0.187	-0.0571	-0.4395	2.298	0.5668	1.6842	0.0709	-0.1752	0.0317	-0.1322	0.064	-0.0819	-0.2456	0.4175	-0.1349	0.0755	-0.0688	-0.0392	0.1921	-0.0643	0.1489	18.2501	47.7986	4.4658
29	4.2314	1.7742	-0.895	2.4582	-0.3589	3.4389	-0.0315	0.2313	-0.0996	-0.283	-0.0665	0.2542	-0.2372	-0.1271	0.098	0.1118	0.0517	-0.094	0.0868	-0.0011	0.1543	-32.3609	17.8898	8.3231
30	4.8989	2.1193	1.1824	4.7311	1.008	3.2214	0.0621	0.1243	0.3274	-0.5567	-0.1207	0.4108	-0.5022	-0.2722	0.0586	0.1915	0.075	-0.0782	0.128	0.0321	0.1304	-31.8238	26.2418	7.0354
31	1.2391	-0.4204	-0.2422	1.4005	-0.377	1.1122	0.0514	-0.0031	0.1626	-0.0266	-0.0015	0.1366	-0.2994	-0.0533	-0.0499	0.142	0.0103	-0.0222	0.1122	-0.0028	0.1545	-27.2481	24.5184	20.4856
32	1.7716	-0.2818	0.4202	1.0822	0.028	1.0014	0.1314	0.0175	0.0209	0.023	-0.1111	0.1196	-0.1976	-0.0031	-0.0203	0.098	0.0019	0.0088	0.1166	0.0227	0.0992	-21.4995	15.3991	24.9847
33	0.4432	0.587	-0.2216	1.6898	-0.4101	1.1922	0.0263	0.0622	-0.0783	-0.0113	-0.0596	0.118	-0.0799	-0.1229	0.0333	0.0871	0.0022	0.0004	0.1289	-0.0074	0.1016	-24.8491	9.2629	23.754
34	6.3327	-2.0886	-1.0814	9.3591	3.6689	3.2935	0.0115	0.2121	0.1839	-0.3087	0.4228	-1.2678	-0.2141	0.2629	-0.4343	0.1489	-0.0236	0.0555	0.2216	0.0174	0.2095	-10.6715	9.0806	7.2495
35	1.439	-0.528	-0.4412	1.6023	0.1701	2.5116	-0.1333	0.0884	-0.1543	-0.2298	-0.0272	0.1832	0.0981	-0.0463	0.1605	0.0824	-0.0151	-0.0452	0.1189	-0.0279	0.1453	-26.1693	2.8495	11.2694
36	4.086	-1.088	0.1763	4.0151	0.1046	0.0601	0.0332	-0.1531	-0.2148	0.3544	-0.0149	-0.1822	-0.0248	0.081	-0.0183	0.1972	-0.0073	-0.0705	0.2308	-0.012	0.0419	-2.591	0.7056	50.2404
37	2.6111	-0.0513	-0.2643	4.6597	0.9171	3.5933	0.0351	-0.3981	0.0362	0.7347	0.0132	-0.3746	0.0772	0.2594	-0.0484	0.1757	-0.0183	-0.0852	0.2454	-0.0148	0.0439	-1.3904	7.6493	55.6316
38	2.4356	-0.4349	-0.1295	1.5943	0.447	1.686	-0.062	-0.1682	0.2185	0.3126	0.0876	-0.1323	-0.1694	0.2115	-0.0256	0.1368	-0.0403	-0.0526	0.1878	-0.0234	0.0789	-4.982	14.5401	43.8322
39	1.6318	-0.7566	0.314	1.8173	0.1714	1.1123	-0.0239	-0.0458	0.0468	0.1282	0.0168	-0.0616	-0.0797	0.0783	0.0071	0.1269	-0.0223	0.0224	0.1237	-0.0106	0.0319	-12.303	11.0104	35.6655
40	1.8878	-0.2506	0.5462	2.8692	0.3194	1.06	-0.1456	-0.4297	0.152	0.4729	0.0518	0.3868	0.1311	-0.1265	0.0938	0.2092	0.0027	-0.0497	0.1957	0.003	0.1748	-16.4634	2.8241	38.7043
41	1.0274	-0.7212	-0.3769	1.0028	0.0918	1.7483	-0.0351	-0.0434	-0.1331	0.3724	0.0294	0.1212	0.1754	0.1282	0.0056	0.2896	0.0164	0.0185	0.098	0.0066	0.1223	-12.7269	-7.5454	40.4911
42	3.0743	0.1036	-1.1915	1.2523	0.5434	4.5949	0.1434	-0.0897	-0.1768	0.29	0.154	-0.2887	0.0502	0.3574	-0.2973	0.2295	0.0857	-0.0544	0.0829	0.0028	0.1627	0.3482	-24.948	35.3084
43	0.8673	-0.0606	-0.2223	4.2697	4.4167	7.6701	0.1232	-0.1309	-0.3628	0.3439	0.2026	-0.4904	0.4821	0.3922	-0.3258	0.295	0.1094	-0.1041	0.1467	0.0857	0.3374	2.7497	-33.051	32.8213
44	2.0504	-0.7417	0.1366	1.7604	-0.2328	1.7764	0.011	-0.0311	-0.371	0.0661	0.0019	-0.0783	0.3039	0.019	-0.0129	0.2208	0.0269	0.0514	0.0181	0.0022	0.1719	-10.8508	-32.5074	28.6673
45	1.1161	0.0798	0.0419	1.3527	0.102	2.8921	0.0606	0.0001	-0.1772	0.132	-0.0637	0.0992	0.2281	0.1284	0.0031	0.1069	0.0431	0.0279	0.0324	-0.0057	0.1766	-16.743	-23.3975	24.4067
46	1.6359	-0.1011	-0.6164	0.9967	0.4355	2.4073	0.05	0.0039	-0.084	0.1005	0.006	0.1159	0.1399	-0.0293	-0.0561	0.1135	0.0205	0.0139	0.051	0.0254	0.1323	-15.9503	-17.8024	28.0288
47	2.2947	2.4704	1.5187	8.9319	0.1787	5.074	-0.2248	0.0578	-0.2459	-1.4008	0.2972	-0.5398	0.0428	0.3649	-0.0724	0.2634	0.0167	0.0804	0.2521	-0.0132	0.1731	0.0813	-13.3158	14.5139
48	1.0337	0.4559	0.7527	0.7615	0.2513	0.6104	0.0171	-0.0159	-0.0554	0.0975	0.0463	-0.1235	0.0393	0.0411	-0.0634	0.1086	0.0587	0.0038	0.1128	-0.0168	0.1135	-4.6162	-10.2075	30.6217
49	2.9576	0.5434	-1.7067	4.1473	-0.1838	1.5794	-0.0767	0.1873	-0.0583	-0.2624	-0.192	0.7443	0.0803	-0.3204	0.2686	0.1057	-0.0369	-0.1481	0.2331	-0.1198	0.3967	-44.1085	-10.524	8.1385
50	5.0327	-1.6897	-0.9742	10.6508	-1.779	3.1595	0.3143	0.3022	-0.4997	-0.3259	-0.4004	1.4316	0.243	-0.3611	0.0861	0.2115	-0.0991	-0.2139	0.3959	-0.2019	0.5775	-48.7346	-17.1111	5.4652
51	2.4926	-0.5051	0.8936	2.4245	-1.4131	3.4257	0.0919	0.2555	-0.4566	-0.255	-0.0143	0.4588	0.3945	-0.184	-0.0777	0.112	-0.0481	-0.0884	0.1399	-0.132	0.3472	-35.8806	-22.7253	8.1637
52	0.8086	0.1452	0.0773	1.4224	-0.0314	1.7565	0.0449	0.0927	-0.2544	-0.0831	-0.097	0.2798	0.197	-0.0877	0.0521	0.0557	-0.0281	-0.0202	0.0606	-0.0666	0.2224	-28.1601	-19.4176	15.9447
53	1.4317	0.3617	-0.3216	2.5734	-1.1425	1.4836	0.013	0.0163	-0.1282	0.1992	0.0121	0.3284	0.1077	-0.2844	-0.0251	0.1324	-0.0439	-0.0449	0.1898	-0.0411	0.2725	-32.4461	-12.5623	21.4289
54	1.3278	-0.1086	-0.1763	1.4089	-0.49	1.6412	-0.0128	0.0654	-0.0529	-0.0082	-0.0815	0.4822	0.209	-0.139	0.0944	0.0623	-0.0272	-0.0062	0.1376	-0.0369	0.2624	-35.3357	-2.0251	18.5952

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 - 214
41	X-RAY DIFFRACTION	41	F	215 - 256
42	X-RAY DIFFRACTION	42	G	3 - 29
43	X-RAY DIFFRACTION	43	G	30 - 61
44	X-RAY DIFFRACTION	44	G	62 - 104
45	X-RAY DIFFRACTION	45	G	105 - 154
46	X-RAY DIFFRACTION	46	G	155 - 193
47	X-RAY DIFFRACTION	47	G	194 - 214
48	X-RAY DIFFRACTION	48	G	215 - 256
49	X-RAY DIFFRACTION	49	H	3 - 29
50	X-RAY DIFFRACTION	50	H	30 - 61
51	X-RAY DIFFRACTION	51	H	62 - 104
52	X-RAY DIFFRACTION	52	H	105 - 154
53	X-RAY DIFFRACTION	53	H	155 - 214
54	X-RAY DIFFRACTION	54	H	215 - 256

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