PDB-4d41: Crystal structure of S. aureus FabI in complex with NADP and 5-he...

ID or keywords:

Entry

Database: PDB / ID: 4d41

Title

Crystal structure of S. aureus FabI in complex with NADP and 5-hexyl- 2-(4-nitrophenoxy)phenol

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: 2.3 Å

Authors

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

Citation

Journal: Biochemistry / Year: 2015
Title: An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Authors: Schiebel, J. / Chang, A. / Merget, B. / Bommineni, G.R. / Yu, W. / Spagnuolo, L.A. / Baxter, M.V. / Tareilus, M. / Tonge, P.J. / Kisker, C. / Sotriffer, C.A.

History

Deposition	Oct 26, 2014	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 4, 2015	Provider: repository / Type: Initial release
Revision 1.1	Apr 15, 2015	Group: Database references
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	4d41.cif.gz	830.1 KB	Display	PDBx/mmCIF format
PDB format	pdb4d41.ent.gz	696.2 KB	Display	PDB format
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Validation report

Summary document	4d41_validation.pdf.gz	4.4 MB	Display	wwPDB validaton report
Full document	4d41_full_validation.pdf.gz	4.4 MB	Display
Data in XML	4d41_validation.xml.gz	89.6 KB	Display
Data in CIF	4d41_validation.cif.gz	119.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/d4/4d41 ftp://data.pdbj.org/pub/pdb/validation_reports/d4/4d41	HTTPS FTP

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Related structure data

Related structure data	4d42C 4d43C 4d44C 4d45C 4d46C 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4alk-1 4bnn-1 6yur-2 4ali-1 4d43-1 4alk-2 4bnl-1 4d42-1 4ali-2 4d43-2 4d42-2 4bng-1 4bnh-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

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

1

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
130 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

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
130 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	89.440, 94.830, 94.800
Angle α, β, γ (deg.)	98.30, 111.35, 97.52
Int Tables number	1
Space group name H-M	P1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] / ENR / ENOYL-ACP REDUCTASE 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 / Plasmid: PETM-11 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q7A6D8, UniProt: A0A0J9X1X7*PLUS, EC: 1.3.1.10

#1: Protein

ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] / ENR / ENOYL-ACP REDUCTASE

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 / Plasmid: PETM-11 / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q7A6D8, UniProt: A0A0J9X1X7*PLUS, EC: 1.3.1.10

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Non-polymers , 6 types, 958 molecules

#2: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL Mass: 118.174 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#3: 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
#4: Chemical	ChemComp-JA1 / 5-HEXYL-2-(4-NITROPHENOXY)PHENOL Mass: 315.364 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₈H₂₁NO₄
#5: Chemical	ChemComp-GLU / GLUTAMIC ACID Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#6: Chemical	ChemComp-MRD / (4R)-2-METHYLPENTANE-2,4-DIOL Mass: 118.174 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 929 / 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: 2.92 Å³/Da / Density % sol: 57.89 % / Description: NONE
Crystal grow	pH: 6.5 / Details: 0.1 M NA/K-PHOSPHATE PH 6.5, 47% MPD

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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: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 9, 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: 2.3→40.82 Å / Num. obs: 120978 / % possible obs: 96.8 % / Observed criterion σ(I): 6 / Redundancy: 2.2 % / R_merge(I) obs: 0.11 / Net I/σ(I): 6.1
Reflection shell	Resolution: 2.3→2.42 Å / Redundancy: 2.2 % / R_merge(I) obs: 0.44 / Mean I/σ(I) obs: 2 / % possible all: 96.1

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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 4ALK

4alk

Resolution: 2.3→40.82 Å / Cor.coef. F_o:F_c: 0.964 / Cor.coef. F_o:F_c free: 0.926 / SU B: 12.829 / SU ML: 0.145 / Cross valid method: THROUGHOUT / ESU R: 0.229 / ESU R Free: 0.198 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21287	6135	5.1 %	RANDOM
R_work	0.15217	-	-	-
obs	0.15521	114843	96.78 %	-

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: 38.708 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.42 Å²	0.14 Å²	0.59 Å²
2-	-	-0.92 Å²	-0.51 Å²
3-	-	-	-1.18 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→40.82 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15647	0	682	929	17258

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	17058
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.676	1.998	23096
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.995	5	2114
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.917	24.843	764
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.844	15	2972
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.398	15	105
X-RAY DIFFRACTION	r_chiral_restr	0.084	0.2	2577
X-RAY DIFFRACTION	r_gen_planes_refined	0.012	0.02	13117
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	1.204	1.5	10370
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.976	2	16587
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.65	3	6688
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	5.419	4.5	6492
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: 2.3→2.36 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.286	480	-
R_work	0.231	8379	-
obs	-	-	96.02 %

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	4.8993	1.6713	-0.9461	3.3213	0.5793	4.3943	-0.1589	0.1554	-0.1113	-0.3642	-0.0532	0.2406	-0.14	-0.2655	0.2121	0.1452	0.0238	-0.0588	0.0478	0.017	0.1016	-35.3098	3.8581	20.1254
2	2.2474	0.9684	0.5991	3.1508	-0.0588	1.7078	-0.01	0.0642	0.3553	-0.4224	-0.1201	0.3986	-0.3093	-0.1419	0.1301	0.2043	0.0486	-0.079	0.1014	0.0503	0.1462	-34.6849	12.4627	18.7835
3	3.741	0.4933	0.3469	1.6282	-0.361	1.406	-0.0057	0.0742	0.364	-0.1286	-0.0773	0.1303	-0.2429	-0.0288	0.083	0.1329	0.0196	0.0056	0.0143	0.0049	0.0623	-30.0562	10.8	32.2612
4	1.1251	-0.1016	0.2347	0.8389	-0.0999	0.4796	0.0221	-0.0359	0.0292	0.0301	-0.0521	0.0337	-0.0898	0.0049	0.0299	0.0715	-0.0051	0.0414	0.029	0.0032	0.0538	-24.5067	1.4076	36.8307
5	0.7075	0.1729	-0.1321	1.1233	0.0864	1.4112	-0.1487	-0.0042	-0.105	-0.0611	-0.0053	0.0751	0.1115	0.0181	0.154	0.0488	0.001	0.0228	0.0305	-0.0057	0.0657	-27.4691	-4.5999	35.5184
6	3.7376	-1.2875	-1.1575	6.9562	1.9957	2.9139	0.1629	0.2117	0.2374	-0.4226	-0.0781	-1.1526	-0.294	0.2252	-0.0847	0.1046	-0.0384	0.0342	0.26	0.055	0.2255	-13.6151	-5.1246	18.8085
7	2.0644	-0.1775	-0.2504	1.0296	0.4929	1.922	-0.0351	0.1215	-0.0973	-0.1037	-0.0228	0.1414	-0.0233	-0.022	0.0578	0.0772	-0.0068	-0.0006	0.0157	0.0037	0.043	-29.3837	-10.9543	23.0164
8	2.6975	-1.3697	-1.1899	3.9958	0.239	6.9394	-0.2089	-0.1123	-0.0782	0.3826	0.1619	-0.1074	0.3155	0.0356	0.047	0.173	0.0224	-0.039	0.0256	-0.0079	0.019	-5.4163	-12.6901	61.5792
9	5.9861	-4.9156	-0.271	4.8044	1.1503	3.177	-0.0668	-0.3061	0.3576	0.3085	0.1396	-0.4239	0.0755	0.1633	-0.0728	0.2412	-0.0081	-0.0965	0.1985	-0.0226	0.0636	-3.8113	-6.1062	67.3595
10	3.8442	-1.1074	0.4788	1.7601	0.2031	1.4619	-0.0701	-0.2182	0.214	0.2612	0.0692	-0.1225	-0.0872	0.0725	0.0009	0.154	-0.018	-0.0073	0.0801	-0.0157	0.015	-7.6407	0.694	55.3481
11	1.6615	-0.4225	0.4679	0.8305	0.0508	1.0728	-0.0372	-0.0613	0.1239	0.069	0.0388	-0.0503	-0.0212	0.0293	-0.0016	0.0778	0.0034	0.0231	0.0248	-0.0098	0.0213	-15.1153	-2.8153	47.421
12	0.5573	-0.4697	-0.5523	1.0272	0.4874	1.9301	-0.0115	0.0667	0.0157	0.0612	-0.0249	-0.0516	-0.0662	0.0324	0.0365	0.0713	-0.0158	0.0105	0.0437	0.0112	0.0592	-14.2333	-9.4175	45.3012
13	3.0357	1.5544	-0.523	11.6821	2.6725	4.1595	-0.1275	-0.5145	0.2403	0.4235	-0.1545	0.922	0.2102	-0.4382	0.282	0.1004	0.039	0.0507	0.2605	0.004	0.1208	-28.9848	-14.1716	60.3969
14	0.1766	0.1327	-0.3289	2.0278	0.8763	2.4127	0.0135	-0.0479	-0.0314	0.2643	0.016	-0.0127	0.1814	0.0756	-0.0295	0.0755	0.0257	0.0014	0.0438	0.0313	0.0321	-15.4838	-21.2936	52.2096
15	3.2251	0.3042	-1.3784	1.225	1.6602	3.2717	0.0369	-0.1907	-0.2067	0.1964	0.0776	-0.1445	0.2573	0.2644	-0.1145	0.2079	0.0749	-0.0359	0.1095	0.0267	0.1487	-2.3802	-38.8438	46.2476
16	2.7716	-0.5484	0.4491	1.4022	1.5792	3.3784	-0.0319	-0.1533	-0.3609	0.2192	0	-0.163	0.3789	0.1853	0.0319	0.2436	0.0764	-0.0879	0.0954	0.0687	0.2793	0.0164	-46.9565	44.5251
17	2.0882	-0.183	0.3538	0.8315	-0.4914	1.9306	0.0661	-0.109	-0.3664	0.0388	-0.0308	-0.0345	0.3478	0.1827	-0.0353	0.181	0.0333	-0.009	0.0297	0.0074	0.1541	-13.8825	-46.6174	40.7753
18	1.0682	0.1439	0.6469	1.2043	-1.1721	2.4679	0.012	-0.0138	-0.1586	0.112	0.0156	0.0925	0.1078	0.0114	-0.0276	0.0818	0.0201	0.0497	0.0105	-0.0029	0.1154	-19.8368	-37.6151	36.3795
19	1.3479	-0.1536	-0.014	0.7222	0.8777	1.5706	0.0434	-0.0112	-0.0965	0.102	0.0462	0.0741	0.2229	0.0657	-0.0896	0.09	0.0234	0.0231	0.0353	0.0229	0.1159	-18.9702	-31.7129	39.925
20	2.2797	0.8999	0.408	7.7034	-2.2581	1.7859	0.0379	0.2608	-0.3305	-1.0998	0.0295	-0.4003	0.146	0.3641	-0.0674	0.2516	0.0021	0.066	0.2572	-0.0523	0.1357	-3.2449	-27.3384	25.7971
21	1.0617	0.496	-0.2423	1.0993	0.3694	1.6534	0.0745	-0.0414	-0.0763	0.0409	0.0515	-0.1141	0.0854	0.0885	-0.126	0.0528	0.022	0.0017	0.0469	-0.0046	0.0509	-7.6691	-24.0902	42.3243
22	4.0963	0.4546	-1.546	1.7825	-1.3758	5.2382	0.0552	0.2514	-0.0958	0.0158	-0.0359	0.5237	-0.1711	-0.3622	-0.0192	0.0541	-0.0162	-0.0497	0.1026	-0.058	0.2519	-47.22	-24.523	20.2855
23	3.6295	0.8491	0.0824	8.616	1.5999	0.4017	-0.0611	0.0951	-0.0028	-0.1692	-0.1403	0.5606	0.0136	-0.2296	0.2014	0.1002	-0.105	-0.0735	0.4018	-0.1338	0.2976	-51.9584	-31.7753	17.5338
24	2.1936	-0.1544	1.5748	1.7949	-1.6323	3.0526	0.1084	0.0113	-0.2887	-0.1096	-0.1286	0.2094	0.2381	-0.1394	0.0202	0.0605	-0.0483	-0.0042	0.1315	-0.1589	0.3146	-38.988	-36.9082	20.1797
25	0.8432	-0.0065	0.687	1.1095	0.07	0.9144	0.0109	0.0971	-0.1876	0.0891	-0.0383	0.3015	0.0871	0.0034	0.0273	0.1009	-0.0306	0.0326	0.0707	-0.0383	0.2145	-31.2571	-33.3408	27.9593
26	1.399	0.0087	0.2784	0.9344	-0.1308	0.0953	-0.0048	0.037	-0.061	0.0203	-0.0066	0.0984	-0.0121	-0.0185	0.0114	0.0665	-0.0099	0.0046	0.0479	-0.0382	0.119	-30.1365	-26.6787	28.0775
27	1.0472	0.935	0.3724	17.1911	9.1416	8.7761	0.3773	-0.4799	-0.2663	2.1072	-0.2973	0.2652	1.0458	-0.8007	-0.08	0.3808	-0.142	0.0745	0.4499	0.0926	0.4213	-44.9678	-25.917	43.5365
28	2.1143	-0.0978	-0.4541	0.9341	-0.1174	1.6001	-0.0375	-0.0546	-0.087	-0.0494	-0.0356	0.199	0.0149	-0.1071	0.0731	0.0326	0.0092	-0.005	0.0171	0.0012	0.1225	-38.2718	-16.0515	30.9033
29	5.3814	0.831	0.3572	2.8046	-0.7751	1.2514	-0.0462	-0.3699	-0.2946	0.1138	-0.0085	-0.1198	0.02	0.3392	0.0547	0.0764	0.0382	-0.0218	0.1807	0.0468	0.0538	9.3666	18.97	31.5582
30	3.6291	0.1308	-0.1632	2.5916	-0.6028	1.852	0.0314	-0.5378	-0.2746	0.5355	0.0245	-0.0267	0.2099	0.2306	-0.056	0.1876	0.0361	-0.0229	0.1986	0.0883	0.0612	5.5043	15.2132	38.4625
31	2.6089	0.8664	0.6378	1.9774	0.1511	1.2225	-0.1023	-0.2515	-0.0762	0.1839	0.0903	0.0875	-0.0004	0.0454	0.012	0.0853	0.0223	0.013	0.0674	0.0376	0.0301	-3.9514	25.0045	34.4105
32	0.982	-0.1104	-0.1077	0.7726	0.2082	0.964	0.0232	-0.0724	-0.0562	0.0979	0.0418	-0.0023	-0.0163	0.1058	-0.0649	0.0823	0.0024	0.0117	0.0328	0.0245	0.0532	-6.0561	28.3755	23.0773
33	0.8792	-0.0021	-0.208	0.3091	-0.4499	1.1101	-0.0238	-0.0865	-0.0178	0.0101	0.0514	0.0595	-0.0567	-0.0105	-0.0276	0.0718	0.0098	0.0093	0.0384	-0.004	0.068	-0.5013	30.3561	19.6839
34	2.9676	0.8377	-0.5143	3.4276	2.1085	6.2784	-0.2389	0.3504	-0.2969	0.1354	0.0165	0.115	1.0183	-0.7095	0.2224	0.2623	-0.0731	0.028	0.1949	0.0078	0.2689	-1.3598	9.7903	12.4568
35	1.5794	-0.2253	-0.8073	0.4702	0.4216	0.69	-0.0864	-0.0225	-0.1231	0.0473	0.1148	-0.0922	0.0358	0.1368	-0.0284	0.0852	0.0094	-0.004	0.0921	-0.0026	0.0872	10.1047	22.1134	15.45
36	2.3758	0.171	-0.2245	3.4624	0.4691	3.8508	0.0156	0.2715	0.1807	-0.2092	-0.007	0.1753	-0.3057	-0.3221	-0.0087	0.1027	0.0763	0.0088	0.0927	0.0285	0.0506	-26.3003	44.5983	0.5527
37	2.0709	-1.2955	1.1286	2.6868	0.3876	8.2143	0.0629	0.0676	0.1785	-0.1139	0.051	0.1904	-0.3707	-0.7114	-0.1139	0.0519	0.0716	-0.0204	0.1354	0.0245	0.1386	-33.5682	46.6466	4.9713
38	1.5082	-0.6632	0.3197	0.4252	0.292	1.8223	-0.0092	-0.0657	0.0052	0.0003	-0.0583	0.0692	-0.1537	-0.3755	0.0675	0.1205	0.0341	0.0339	0.0968	-0.0059	0.1289	-27.7179	36.4776	13.1014
39	1.2213	0.2817	0.2984	0.6599	0.4228	1.8717	0.0022	0.0209	0.061	0.0567	-0.0283	0.0937	0.018	-0.1093	0.0261	0.0274	0.0216	-0.0017	0.0358	0.0003	0.0777	-16.4491	34.1443	14.2871
40	0.7217	-0.6377	-0.2115	0.689	-0.1505	1.0271	0.0307	0.0677	0.0069	-0.0521	-0.0631	-0.0097	-0.0265	-0.0959	0.0324	0.1243	0.0223	0.004	0.0954	0.0017	0.1435	-13.015	33.5857	8.2451
41	13.8713	4.1611	-6.7541	2.7448	-3.0805	7.1862	0.407	-0.765	0.5823	0.1438	-0.1637	-0.058	-0.8694	0.3218	-0.2433	0.2541	0.0005	0.0079	0.0542	-0.0697	0.1672	-8.0249	54.466	11.4061
42	1.0042	0.4078	-0.542	1.9181	0.6207	1.0914	0.0599	0.1753	0.0712	-0.1085	-0.0499	0.0659	-0.2432	-0.0924	-0.01	0.1496	0.0226	0.008	0.0566	0.0125	0.0476	-10.2322	43.1143	-1.3765
43	2.8288	1.0353	-0.8237	1.4674	1.2837	2.617	-0.0446	0.4891	0.1432	-0.1801	-0.027	0.1788	-0.1725	-0.3679	0.0716	0.1647	0.0747	-0.0342	0.1877	-0.0276	0.109	-8.5076	36.6745	-22.9593
44	4.2818	-1.5432	-1.1034	2.964	0.8908	2.9476	0.1672	0.5262	0.033	-0.5101	-0.154	0.1137	-0.2968	-0.3792	-0.0132	0.132	0.0131	-0.035	0.2137	0.0293	0.0155	-5.6546	36.1187	-31.0644
45	1.5787	-0.7904	0.8457	0.7007	-0.4829	1.7228	0.0121	0.2527	0.1309	-0.2197	-0.0223	-0.1188	-0.0945	0.129	0.0102	0.1805	-0.0344	0.0536	0.1779	0.0249	0.0435	6.3531	38.97	-23.2491
46	1.4296	-0.7536	0.1526	1.334	-0.4727	0.3922	0.0065	0.1486	0.0439	-0.0405	0.0589	-0.0181	-0.135	0.0277	-0.0654	0.1523	-0.0181	0.0349	0.1136	-0.0174	0.0294	8.6196	36.002	-12.4795
47	1.1253	-0.5399	0.2119	1.1725	0.5287	0.4872	0.0335	0.105	0.0385	-0.1309	0.0131	-0.0766	-0.0704	0.0415	-0.0466	0.1387	-0.0187	0.0375	0.0539	0.0219	0.0291	3.4373	37.1341	-7.8719
48	6.897	3.0805	-3.6557	5.8498	-6.9764	8.3282	-0.2005	0.181	-0.6553	-0.5645	-0.1489	-0.2643	0.6947	0.1803	0.3494	0.2032	0.0285	-0.0005	0.0585	-0.0932	0.1988	-2.3102	16.5942	-12.202
49	1.2523	-0.0436	-0.1339	0.2839	0.4698	1.2851	0.0486	0.1368	-0.0038	-0.0302	-0.109	0.0118	0.0293	-0.0626	0.0603	0.1015	0.0257	0.0021	0.0919	-0.0105	0.0683	-9.4035	31.7021	-7.6271
50	1.9207	-0.233	-1.5907	0.2193	0.7365	2.8707	-0.0769	-0.3036	-0.0359	-0.0186	0.2244	-0.0709	-0.0141	0.7194	-0.1475	0.0519	-0.0315	-0.047	0.2694	-0.0638	0.1321	30.6443	31.6746	13.7062
51	5.8777	2.043	-0.5269	0.7569	-0.6202	5.8349	0.1902	-0.119	0.0145	0.0863	-0.019	-0.0239	-0.3323	0.641	-0.1712	0.0328	-0.0345	-0.01	0.3063	-0.1278	0.2006	38.5703	33.4068	10.3919
52	2.4735	-1.0418	0.5799	2.6742	-0.4287	1.9897	0.046	0.1382	0.1033	-0.1662	0.0134	-0.2773	-0.1502	0.514	-0.0594	0.0347	-0.0694	0.0393	0.1975	-0.064	0.0657	30.5333	30.735	-1.1831
53	1.6231	-0.3336	0.2683	0.2105	-0.0953	1.0835	0.0037	0.0375	0.0542	-0.0452	0.0891	-0.0038	-0.0603	0.1597	-0.0928	0.0442	-0.0628	0.0196	0.1133	-0.0222	0.0468	19.355	32.9567	-2.6113
54	1.4539	0.7774	0.2402	1.1966	0.461	0.3732	-0.069	0.0377	0.0366	0.1161	0.0786	0.0037	-0.0078	0.134	-0.0096	0.0704	-0.0186	0.0187	0.0882	-0.0148	0.0351	15.2268	30.6782	2.5286
55	12.6047	-2.3225	-10.1851	4.8269	0.799	9.3185	0.6281	0.5798	1.365	-0.0775	0.2143	-0.3099	-0.902	-0.3299	-0.8425	0.2327	-0.0757	-0.0424	0.1779	0.0655	0.2646	17.45	50.649	10.4735
56	1.1195	0.2644	-0.2856	2.0055	0.1186	1.4117	-0.0146	-0.1277	0.0029	-0.0094	0.0776	-0.0613	-0.0748	0.2657	-0.0631	0.0248	-0.0283	-0.0096	0.0825	-0.0139	0.025	14.817	34.1973	15.8117

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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