PDB-6qya: Crystal structure of Enteroccocus faecalis thymidylate synthase (...

ID or keywords:

Entry

Database: PDB / ID: 6qya

Title

Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with dUMP

Components

(Thymidylate synthase

) x 2

Keywords

TRANSFERASE / Enteroccocus faecalis thymidylate synthase / EfTS /

folate pathway / substrate / dUMP

Function / homology

Function and homology information

thymidylate synthase /

thymidylate synthase activity / dTMP biosynthetic process / dTTP biosynthetic process /

methylation /

cytoplasm
Similarity search - Function

Biological species

Enterococcus faecalis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.76 Å

Authors

Pozzi, C. / Mangani, M.

Citation

Journal: Molecules / Year: 2019
Title: Structural Comparison ofEnterococcus faecalisand Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities.
Authors: Pozzi, C. / Ferrari, S. / Luciani, R. / Tassone, G. / Costi, M.P. / Mangani, S.

History

Deposition	Mar 8, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 10, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jul 10, 2019	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 2.0	Nov 20, 2019	Group: Atomic model / Data collection / Category: atom_site / pdbx_nonpoly_scheme Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _pdbx_nonpoly_scheme.auth_seq_num
Revision 3.0	May 6, 2020	Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Non-polymer description / Structure summary Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / struct_site Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.type_symbol / _chem_comp.id / _chem_comp.name / _chem_comp.pdbx_synonyms / _entity.pdbx_description / _pdbx_entity_nonpoly.comp_id / _pdbx_entity_nonpoly.name / _pdbx_nonpoly_scheme.mon_id / _pdbx_nonpoly_scheme.pdb_mon_id / _struct_site.details / _struct_site.pdbx_auth_comp_id
Revision 3.1	Jan 24, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6qya.cif.gz	530.7 KB	Display	PDBx/mmCIF format
PDB format	pdb6qya.ent.gz	437 KB	Display	PDB format
PDBx/mmJSON format	6qya.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qy/6qya ftp://data.pdbj.org/pub/pdb/validation_reports/qy/6qya	HTTPS FTP

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Related structure data

Related structure data	6qxgC 6qxhC 6qxsC 3uwlS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4o7u-2 3s8g-d 4g7s-d 4g70-d 4gp5-d 4g72-d 3c0a-1 5ndc-d 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

Deposited unit

A: Thymidylate synthase

B: Thymidylate synthase

C: Thymidylate synthase

D: Thymidylate synthase

hetero molecules

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

1

A: Thymidylate synthase

B: Thymidylate synthase

hetero molecules

defined by author&software
Evidence: gel filtration
74.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Thymidylate synthase

D: Thymidylate synthase

hetero molecules

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

Unit cell

Length a, b, c (Å)	73.160, 95.101, 97.409
Angle α, β, γ (deg.)	90.00, 93.63, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 2 types, 4 molecules ACBD

#1: Protein	Thymidylate synthase / / TSase Mass: 36401.977 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus faecalis (bacteria) / Gene: thyA, EF_1576 / Production host: Escherichia coli (E. coli) / References: UniProt: Q834R3, thymidylate synthase
#2: Protein	Thymidylate synthase / / TSase Mass: 36462.094 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus faecalis (bacteria) / Gene: thyA, EF_1576 / Production host: Escherichia coli (E. coli) / References: UniProt: Q834R3, thymidylate synthase

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Non-polymers , 6 types, 1478 molecules

#3: Chemical	ChemComp-UMP / 2'-DEOXYURIDINE 5'-MONOPHOSPHATE / DUMP / Deoxyuridine monophosphate Mass: 308.182 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₉H₁₃N₂O₈P
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-FFO / N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid / [6S]-5-FORMYL-TETRAHYDROFOLATE / 6S-FOLINIC ACID Mass: 473.439 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₀H₂₃N₇O₇
#6: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO₄
#7: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#8: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1459 / 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: 2.32 Å³/Da / Density % sol: 47 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 / Details: 2.2-2.5 M ammonium sulfate and 0.1 M HEPES, pH 7.5

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.92819 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 13, 2016
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.92819 Å / Relative weight: 1
Reflection	Resolution: 1.76→73.01 Å / Num. obs: 125005 / % possible obs: 95.1 % / Observed criterion σ(I): 2 / Redundancy: 3.1 % / B_iso Wilson estimate: 10.4 Å² / CC_1/2: 0.985 / R_merge(I) obs: 0.109 / R_pim(I) all: 0.072 / R_rim(I) all: 0.131 / Net I/σ(I): 6.9
Reflection shell	Resolution: 1.76→1.86 Å / Redundancy: 3.2 % / R_merge(I) obs: 0.353 / Mean I/σ(I) obs: 2.9 / Num. unique obs: 18480 / CC_1/2: 0.891 / R_pim(I) all: 0.233 / R_rim(I) all: 0.425 / % possible all: 96.5

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0238	refinement
MOSFLM		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3UWL

3uwl

Resolution: 1.76→68.07 Å / Cor.coef. F_o:F_c: 0.946 / Cor.coef. F_o:F_c free: 0.922 / SU B: 4.975 / SU ML: 0.079 / Cross valid method: THROUGHOUT / ESU R: 0.134 / ESU R Free: 0.126

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2203	6295	5 %	RANDOM
R_work	0.18377	-	-	-
obs	0.18559	118686	94.88 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 24.674 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.15 Å²	0 Å²	-0.01 Å²
2-	-	-0.15 Å²	0 Å²
3-	-	-	0 Å²

Refinement step

Cycle: LAST / Resolution: 1.76→68.07 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9534	0	168	1459	11161

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.012	10382
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	2.271	1.635	14147
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.479	5	1298
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.161	22.978	554
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.988	15	1685
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.136	15	47
X-RAY DIFFRACTION	r_chiral_restr	0.176	0.2	1309
X-RAY DIFFRACTION	r_gen_planes_refined	0.018	0.02	8101
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	1.716	0.854	4923
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.453	1.263	6168
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.362	0.983	5459
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined	7.965	13.189	15399
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: 1.76→1.806 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.258	471	-
R_work	0.23	8891	-
obs	-	-	96.44 %

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	0.733	-0.4825	-0.0305	1.9665	-2.4189	3.6168	0.0229	0.0922	-0.0437	-0.0678	0.008	0.0409	0.0924	-0.0739	-0.031	0.1225	-0.0034	-0.0084	0.1885	-0.0113	0.1502	18.6795	18.9476	13.2289
2	1.8134	-2.5294	-1.4763	3.5374	2.0637	1.2052	0.1724	0.1076	0.0869	-0.1834	-0.1327	-0.1092	-0.1139	-0.0791	-0.0396	0.2085	-0.0338	0.0397	0.1204	0.048	0.1588	14.8575	36.9091	12.379
3	0.0912	-0.1461	0.0206	0.2903	-0.0555	0.5967	0.0679	0.0328	-0.0055	-0.0562	-0.0095	0.0212	0.0432	0.1556	-0.0584	0.1195	0.0185	0.0114	0.1917	0.0087	0.1665	17.5387	20.0477	21.0973
4	2.9744	-1.9334	-2.5943	1.2636	1.7515	4.5672	0.0152	-0.1391	0.0032	-0.0257	0.1227	-0.0025	-0.0955	0.1019	-0.1379	0.0737	-0.0567	-0.0188	0.2515	0.0101	0.1294	23.4417	24.3726	37.6241
5	4.6034	5.4818	3.8933	6.5317	4.6363	3.2941	0.0732	-0.0609	0.0033	0.1011	-0.0527	0.0012	0.071	-0.0556	-0.0205	0.0445	-0.0186	-0.0433	0.2839	0.0372	0.2127	24.2015	33.1943	44.6407
6	0.807	-0.6442	-2.7721	1.462	1.0588	10.9694	0.0054	-0.0173	0.0792	-0.0342	0.0997	-0.1718	0.0718	-0.0561	-0.1051	0.1058	-0.0281	-0.0157	0.1649	-0.0031	0.1661	29.9875	30.4372	40.6987
7	0.0979	0.4654	1.0806	2.3506	5.4253	12.5315	0.0364	-0.0209	0.0553	0.0901	-0.2282	0.0545	0.2132	-0.5067	0.1918	0.1583	0.1085	0.0388	0.1431	0.1422	0.4616	27.1956	43.7187	38.1106
8	0.3379	0.6864	0.7362	1.4464	1.564	1.7088	0.1646	0.0195	-0.0573	0.2634	-0.001	-0.1774	0.2603	-0.0367	-0.1636	0.1771	0.0644	0.0304	0.1691	0.0571	0.2678	31.0144	41.8215	46.0524
9	5.438	8.1777	3.5617	12.4139	5.3251	2.4451	0.36	-0.0605	0.1636	0.6204	-0.2718	0.3119	0.2546	0.0313	-0.0882	0.1395	-0.0608	0.0073	0.3449	-0.1225	0.3496	25.2836	43.378	48.5648
10	9.001	2.4782	3.2569	0.6984	0.8969	1.1795	-0.3733	0.0711	1.1136	-0.078	-0.0307	0.3486	-0.1223	0.0274	0.404	0.2129	-0.0632	0.0079	0.1903	-0.0718	0.3292	15.3428	35.8711	39.2445
11	5.2945	-1.9618	-0.8633	0.7558	0.1066	1.7611	-0.0648	-0.0605	0.2181	0.0321	0.0202	-0.0923	-0.1243	0.0656	0.0446	0.1573	-0.0219	-0.02	0.1304	-0.0258	0.1788	5.5859	33.2826	43.8739
12	0.5942	0.3353	0.2926	3.3125	1.296	0.5545	0.0669	-0.1401	-0.0064	0.1294	-0.0429	-0.0735	0.0542	-0.0571	-0.024	0.1743	0.0036	-0.0014	0.1593	-0.0181	0.126	4.096	24.3	45.755
13	0.2422	0.2993	-0.0643	1.3332	-0.458	0.221	0.008	-0.066	0.0021	-0.0408	-0.0055	-0.078	-0.0008	0.029	-0.0026	0.1456	-0.0092	-0.0031	0.1423	-0.0108	0.1672	3.0239	27.5714	36.4433
14	1.2567	1.4667	-0.0291	2.6442	0.8357	0.8504	0.099	-0.0512	0.1192	0.0475	-0.0188	0.1183	-0.0284	-0.0022	-0.0802	0.125	-0.0059	-0.0127	0.1544	0.0074	0.1636	7.1458	22.033	32.5592
15	0.1484	-0.1163	-0.187	0.1753	-0.0234	0.6478	0.0554	-0.0492	0.0278	-0.0418	0.0184	0.0229	0.0059	0.1178	-0.0738	0.1301	-0.0172	-0.0005	0.1729	-0.008	0.1669	14.4985	21.8773	26.9534
16	0.4975	0.1165	-0.5708	0.1861	-0.4243	1.2526	0.0769	-0.0751	0.0378	-0.0256	-0.016	0.0413	0.0274	0.1753	-0.0609	0.1114	-0.0014	-0.0037	0.1765	0.0081	0.163	14.1123	18.0386	31.5558
17	0.3233	0.1198	-0.2294	0.5098	-0.7752	2.1493	0.0634	-0.0392	-0.0256	-0.0495	-0.0299	-0.0307	0.0837	0.4596	-0.0335	0.0724	0.0282	0.0014	0.2243	-0.0032	0.1405	27.4338	18.145	20.6379
18	2.0015	0.371	-0.5145	0.0967	0.0665	1.0977	-0.0422	-0.1725	-0.2386	-0.0052	-0.0358	-0.0334	-0.0084	0.037	0.078	0.1761	-0.0173	0.0172	0.193	0.0219	0.1256	19.9338	12.3204	49.7189
19	0.7524	0.1023	0.692	2.8449	-0.7691	0.8997	0.2658	0.1044	-0.0203	0.6393	-0.3428	-0.2809	0.0521	0.2053	0.077	0.2229	-0.052	-0.0454	0.2551	-0.0079	0.096	24.2392	17.544	45.156
20	0.1573	-0.5447	0.8896	5.3104	-3.5194	5.134	-0.0457	0.1879	0.0242	0.5637	-0.0995	0.1054	-0.3575	1.0472	0.1452	0.0695	-0.0276	0.0161	0.396	0.0496	0.1144	31.7131	20.4361	23.9251
21	0.0324	-0.0922	0.2826	1.9644	-1.6121	2.9176	0.0117	0.0219	-0.0017	-0.0237	-0.0255	-0.0834	0.0792	0.0783	0.0138	0.1477	-0.0062	0.001	0.1545	-0.0069	0.1564	-5.016	10.6993	13.9659
22	0.5444	-0.8622	-0.1208	3.7548	1.9115	1.2656	0.0297	0.0197	0.0206	0.0763	0.1016	-0.2158	0.0763	0.0953	-0.1313	0.1308	-0.0212	-0.0232	0.1374	0.0232	0.1741	-3.3544	3.4003	27.3995
23	0.1073	0.0199	0.0614	0.1856	-0.0757	0.0885	0.0258	0.0308	-0.0252	0.0098	-0.0073	-0.0115	-0.0035	-0.0015	-0.0185	0.1591	-0.0114	-0.0068	0.1427	-0.001	0.1478	-6.0304	15.8739	19.4924
24	0.0306	-0.1683	-0.0576	2.6842	1.8216	1.4098	-0.0122	-0.0092	-0.0061	-0.0194	-0.0274	0.0168	-0.0419	-0.0644	0.0396	0.1323	0.0009	-0.0002	0.1627	0.0086	0.1548	-18.3213	26.3117	19.2455
25	2.1779	0.9359	-0.5723	0.4555	-0.5228	1.7548	0.088	-0.0295	0.0351	0.0503	-0.0057	0.0504	-0.1835	-0.0834	-0.0823	0.1204	0.0194	0.0011	0.1665	0.003	0.1623	-21.2947	33.6683	28.8578
26	0.3783	-0.4651	0.6843	0.7921	-0.4536	2.0362	-0.0242	-0.03	0.0212	0.0592	0.0308	0.018	0.0315	-0.1292	-0.0065	0.1061	-0.0047	-0.0075	0.1824	0.002	0.1697	-23.2761	25.0781	28.3625
27	0.3822	0.3639	-0.9319	1.1111	-0.4724	2.5185	-0.0158	0.0261	0.0178	0.0918	-0.0036	0.0342	0.11	-0.0653	0.0194	0.1174	-0.0144	0.0228	0.2031	-0.0139	0.1409	-27.0297	20.8059	44.094
28	3.4584	-1.6513	0.015	6.5471	2.4669	1.0712	0.0384	-0.0376	-0.2012	-0.0402	0.057	-0.2218	0.0034	0.0093	-0.0953	0.1273	-0.0668	0.0562	0.1525	0.0113	0.2039	-24.6674	8.5911	37.8482
29	2.0497	-0.3073	0.3449	5.8121	0.378	0.0943	-0.0911	0.1428	-0.0506	-0.1333	0.0778	0.261	-0.0123	0.0003	0.0132	0.1132	-0.0984	0.0158	0.2392	-0.0137	0.1382	-33.0857	14.4963	36.0666
30	0.7394	0.2827	-0.0488	0.4825	-0.2034	0.1267	0.0186	-0.0594	0.0013	0.0216	-0.0044	0.0359	-0.0675	-0.0379	-0.0142	0.1341	0.0033	0.0095	0.1703	-0.0033	0.1499	-20.2943	32.7591	35.1058
31	1.4157	0.8213	1.2954	4.3793	0.1886	1.3648	-0.0568	-0.0332	-0.0665	0.2955	0.0376	0.1062	-0.1145	-0.0074	0.0192	0.1776	-0.0177	0.0057	0.1383	-0.0033	0.1234	-4.4337	44.0951	38.2789
32	0.7688	0.5094	-0.6149	0.3526	-0.2684	1.8845	0.0155	0.0183	-0.0888	0.0129	0.0122	-0.076	-0.1113	-0.0405	-0.0277	0.1864	0.0013	0.0018	0.12	0.0077	0.1585	-1.117	42.5514	20.9637
33	4.509	0.9753	1.2139	0.2161	0.2622	0.327	0.0408	0.0737	-0.1112	0.0105	-0.0099	-0.0474	0.0067	0.0213	-0.0309	0.151	-0.0119	0.0118	0.1601	0.0342	0.2051	9.3399	38.36	18.9964
34	0.065	0.0119	-0.2381	0.3033	-0.0493	0.8853	0.0056	0.0024	0.0022	0.0329	-0.0227	-0.0221	0.0084	0.0131	0.0171	0.1471	-0.0106	0.0001	0.161	0.0054	0.1503	-3.5882	29.4538	30.9794
35	1.0962	0.1218	0.1228	3.7613	-3.8382	3.9736	0.0503	0.0866	-0.0445	-0.0666	-0.1084	-0.0638	0.084	0.1441	0.058	0.1559	-0.0014	0.0169	0.162	-0.0014	0.1352	3.1531	32.7024	11.3995
36	0.016	0.0374	-0.0596	0.4733	-0.1285	0.2416	0.0125	-0.006	-0.0034	-0.0171	-0.0114	0.0038	-0.0123	-0.0117	-0.0011	0.1542	-0.0042	-0.0027	0.1436	0.0025	0.1534	-6.5809	24.1584	19.2418
37	0.362	-0.1193	0.8274	1.5977	0.2045	2.0462	0.0205	-0.0152	-0.0104	-0.0138	-0.0421	0.0223	0.0375	-0.0478	0.0217	0.1393	-0.0182	-0.005	0.1347	-0.0024	0.1761	-14.4275	4.7231	20.3728
38	0.0489	-0.0173	-0.1543	1.0927	0.0674	0.5219	0.0114	0.0404	0.011	-0.1226	0.0029	0.0339	-0.0744	-0.0908	-0.0143	0.1534	0.0034	-0.0181	0.1459	0.0108	0.1392	-15.833	30.3505	9.986
39	1.3495	2.0648	-0.9095	7.0562	-4.1913	2.6372	-0.1347	0.0835	-0.0733	-0.1493	0.1949	0.0456	0.0081	-0.1269	-0.0602	0.186	0.0015	-0.0179	0.1633	0.0097	0.1194	-19.4757	20.4651	5.551
40	0.5727	0.4176	0.0467	0.3246	-0.1799	5.3089	-0.0521	-0.0292	0.0087	-0.011	-0.0006	0.0211	0.1943	-0.3077	0.0527	0.1428	0.0057	-0.0016	0.1466	-0.0004	0.1449	-20.2776	11.5699	21.2471
41	0.1799	0.1564	-0.2499	1.5326	-1.8936	3.009	0.0147	-0.0926	0.0166	0.0448	0.0986	0.0436	-0.1169	-0.0782	-0.1134	0.1117	-0.0043	-0.0098	0.2016	-0.0008	0.1406	16.5548	-20.8605	38.0336
42	0.1554	0.1352	0.0063	0.1511	-0.1241	0.7733	0.0499	-0.0601	0.0046	0.0306	-0.0368	0.0077	-0.0045	0.1279	-0.0131	0.1151	-0.0116	-0.0095	0.1847	0.0074	0.1526	17.5111	-24.5313	31.0776
43	2.045	0.7112	0.4169	1.5274	-0.0424	0.1151	0.0181	-0.0005	-0.1031	-0.0349	0.0114	-0.1016	0.0072	-0.0225	-0.0295	0.0672	0.0171	0.0258	0.2459	0.021	0.1528	26.4585	-29.2659	11.2179
44	3.1623	-2.7989	1.6524	7.0618	-1.7202	0.8787	0.0905	-0.147	-0.3247	-0.0401	0.0694	0.044	0.0391	-0.0785	-0.1599	0.158	-0.0467	-0.004	0.1285	-0.0031	0.1778	27.1671	-41.5849	15.2435
45	0.3207	0.1621	0.9797	0.1334	0.5494	3.0514	0.1563	0.0937	-0.027	0.0991	-0.0427	-0.0286	0.4991	0.1915	-0.1136	0.0883	0.0128	-0.0003	0.1851	0.0302	0.2866	30.6191	-48.7274	11.3531
46	5.4368	-6.5628	3.1372	10.0029	-1.6238	4.0631	0.4724	0.3432	0.1702	-0.583	-0.6485	-0.1373	0.261	-0.0225	0.1761	0.0532	0.0439	-0.0042	0.2022	-0.0348	0.2118	34.3509	-41.4223	3.5954
47	8.3674	-5.28	-3.2338	5.1644	0.2656	2.9813	0.1104	0.2065	-0.2124	-0.0844	-0.0217	0.2945	-0.008	-0.1471	-0.0888	0.0976	0.0133	-0.05	0.1829	-0.0664	0.1783	24.4124	-42.8693	5.9879
48	3.9057	-0.6313	2.8895	0.2937	-0.7825	2.6585	0.0719	0.0726	-0.2463	0.057	-0.0172	-0.0288	-0.0628	0.0697	-0.0547	0.1442	0.0187	-0.0043	0.1458	-0.0131	0.1749	13.4849	-32.5138	9.2433
49	1.7493	1.1799	-0.2645	3.8453	0.8674	0.3993	-0.0428	0.1342	-0.1128	-0.0336	0.0353	-0.106	-0.0051	-0.0389	0.0075	0.1627	-0.0099	0.001	0.1519	-0.0256	0.1376	5.7592	-31.5578	3.6744
50	1.5304	0.8277	-2.9631	2.0826	-0.8075	7.0646	0.1982	0.1201	0.2015	-0.0207	-0.0309	0.0073	-0.1615	-0.0647	-0.1673	0.2004	0.0434	0.0629	0.1661	0.0542	0.1856	3.2783	-14.118	5.0878
51	0.5061	-1.1693	0.2575	3.4773	-0.7491	0.2103	0.0102	0.0521	-0.0174	0.0645	-0.0034	-0.0237	-0.0029	0.0365	-0.0068	0.1478	0.0017	0.0011	0.1385	-0.0126	0.1613	3.5036	-30.9799	14.0548
52	2.4732	3.9232	0.397	6.3528	0.6805	0.0848	0.0538	0.0154	-0.3005	0.0201	0.0359	-0.5883	-0.0246	0.0164	-0.0897	0.1515	0.0165	-0.024	0.1506	-0.0383	0.1832	12.4282	-36.7475	19.5067
53	0.5197	0.2461	-0.4278	1.3655	0.0703	0.4753	0.017	0.021	0.0199	-0.0554	0.0753	-0.0594	-0.0485	-0.0434	-0.0923	0.1372	-0.0009	0.0115	0.1554	0.0037	0.1549	7.1829	-16.5792	16.6288
54	0.2241	0.1474	-0.1359	0.1381	-0.1449	0.5611	0.0611	0.026	-0.0124	-0.0191	-0.0011	0.0151	0.0696	0.1779	-0.06	0.1272	0.0091	-0.0044	0.1919	-0.0061	0.1574	18.1216	-23.3464	21.6738
55	3.7904	-3.7359	-0.2585	3.76	-0.3734	5.2617	0.3098	0.3373	0.1642	-0.256	-0.346	-0.1538	-0.3111	0.2384	0.0362	0.1365	0.0007	0.031	0.2052	0.0439	0.1458	14.5547	-10.3892	7.0882
56	0.0722	0.023	0.162	0.0102	0.0381	0.595	0.0552	0.0015	-0.0095	0.0147	-0.0217	0.0025	0.0176	0.198	-0.0335	0.1464	-0.0399	-0.0041	0.2197	0.0151	0.1784	12.4576	-22.0279	26.8456
57	4.4623	2.0457	4.0798	5.0621	2.1803	3.8647	0.2351	0.0081	-0.0258	-0.0348	-0.175	0.0137	0.2881	0.1629	-0.0601	0.1638	0.1	-0.0459	0.2777	-0.0316	0.1226	24.0629	-32.5533	38.5919
58	0.3052	-0.2305	-0.2361	0.5048	-0.4742	2.2891	0.0187	-0.0447	0.0513	0.0848	-0.0026	-0.0673	-0.2397	0.2355	-0.0161	0.101	-0.0752	-0.0055	0.213	0.0062	0.1375	27.0897	-15.3348	29.3603
59	8.3538	1.9793	3.7326	6.6273	4.6127	4.6938	-0.6168	0.9345	0.4658	0.053	0.3388	0.8141	-0.3446	0.3282	0.2781	0.1619	0.0685	0.0781	0.3448	0.1598	0.2754	23.2267	-13.1323	1.8209
60	0.9828	-0.2394	-1.6297	0.6182	0.0522	2.9301	0.0664	-0.3156	-0.0713	-0.2713	-0.3282	-0.228	0.0336	0.8116	0.2618	0.1338	0.1332	0.1046	0.497	0.1731	0.1422	29.5462	-19.4029	19.0113
61	0.1184	0.2543	-0.4118	2.955	-1.6515	1.696	0.0098	-0.048	0.023	0.0227	0.0033	-0.1074	-0.035	0.0845	-0.0131	0.1411	-0.0049	-0.0018	0.1633	-0.0084	0.1546	-6.3054	-11.8316	34.0766
62	0.3212	0.7063	-0.2152	3.44	1.8647	3.0494	-0.0089	-0.0128	-0.0798	-0.1198	0.021	-0.2518	-0.1021	0.0529	-0.0121	0.1236	-0.0011	0.026	0.1197	0.016	0.1979	-2.9895	-4.5295	20.8505
63	0.1861	-0.0544	-0.0289	0.0777	-0.0884	0.1604	0.0118	-0.0215	0.0234	-0.0099	0.0015	-0.0131	0.006	-0.0044	-0.0134	0.1609	-0.0026	0.0051	0.1356	-0.0036	0.1559	-7.0478	-16.8723	28.6397
64	0.3519	-0.2365	-0.0112	0.515	0.4908	0.6627	-0.0306	0.0025	-0.0054	0.0248	-0.007	0.0469	0.0162	0.0126	0.0376	0.1343	-0.0156	0.0089	0.1612	0.0055	0.1586	-18.4367	-30.6783	23.8511
65	0.3157	0.2384	-0.5732	1.3499	0.1935	1.3794	0.0508	0.0348	0.0238	0.076	-0.0143	0.0682	-0.0626	-0.0901	-0.0365	0.1077	-0.0166	-0.0008	0.1786	0.0101	0.1553	-23.17	-28.1031	17.5384
66	0.6962	-0.5846	1.5444	1.7007	-0.9089	3.5618	0.0035	0.015	0.0013	-0.0797	-0.0291	0.0078	-0.0556	0.0275	0.0256	0.1272	0.0116	-0.0135	0.2053	-0.0082	0.1158	-24.2989	-22.3591	1.4253
67	3.514	-0.3217	0.5434	4.0268	-0.2617	0.6677	-0.1147	0.0567	0.235	0.0699	-0.0377	-0.0308	-0.1	-0.0291	0.1524	0.1447	0.0428	-0.0266	0.1491	0.0181	0.1275	-25.5039	-10.106	7.9023
68	0.9704	2.1242	0.0877	5.9828	-0.3509	0.2699	0.0653	-0.0647	-0.0355	0.2161	-0.0153	0.0716	-0.0426	-0.1512	-0.0501	0.0924	0.0454	-0.001	0.2341	0.0038	0.1565	-31.2682	-20.8866	9.2526
69	2.4988	-2.0795	-1.2267	1.7478	0.7037	6.9934	-0.1692	0.1611	-0.2237	0.1388	-0.1398	0.173	0.1351	-0.286	0.309	0.0987	-0.025	-0.0106	0.1712	-0.0152	0.1926	-30.9826	-33.7695	9.5428
70	0.5026	-0.4636	-0.0385	0.5562	-0.2089	0.5056	0.0641	0.0755	-0.0533	-0.0419	-0.0652	0.0427	0.0397	0.0075	0.0011	0.1716	0.0045	-0.0138	0.1513	-0.0102	0.1402	-15.2479	-34.5741	11.4991
71	0.2506	-0.5214	-0.5289	5.7732	-0.7896	1.8901	-0.0358	-0.0047	0.0123	-0.1259	0.058	-0.048	0.1062	-0.0066	-0.0222	0.1779	0.0063	0.0046	0.1442	0.0001	0.1232	-2.528	-44.0031	10.6559
72	0.6946	-0.3807	0.5984	0.221	-0.4375	1.7008	0.0086	0.004	0.0811	-0.0277	-0.0036	-0.0506	0.109	-0.0042	-0.0051	0.1839	-0.001	0.0026	0.1262	0.0031	0.1564	-1.5937	-43.6137	27.5651
73	3.4798	-0.7037	-0.7455	0.2762	0.145	0.1604	0.1024	-0.1156	0.1121	0.0296	-0.0895	-0.1684	-0.0158	0.0306	-0.0129	0.1529	-0.0197	-0.0213	0.1829	0.0617	0.2276	8.6357	-39.4421	30.8417
74	0.0127	-0.0362	0.007	0.1265	-0.1165	0.9426	0.0152	0.0042	-0.0021	-0.0249	-0.0284	-0.0331	-0.0013	0.0101	0.0132	0.1471	0.0021	-0.0004	0.1547	0.0056	0.1524	-2.7185	-30.548	17.3762
75	7.3432	-2.0464	-1.9128	2.255	-1.6549	3.3417	-0.0694	-0.2709	-0.0031	0.1806	-0.1949	-0.194	-0.1999	0.4104	0.2643	0.152	-0.0215	-0.0323	0.1899	0.0083	0.1456	2.972	-35.8399	41.732
76	0.0269	-0.0596	-0.0436	0.3915	-0.0747	0.2262	0.0123	0.009	0.0087	0.0059	-0.0088	0.0111	0.025	-0.0012	-0.0036	0.1563	-0.0088	0.0009	0.1466	0.003	0.152	-6.5068	-26.1446	29.333
77	0.0344	-0.0776	-0.0303	0.8453	-0.1103	0.4876	-0.0248	-0.0258	0.0172	0.0579	0.0369	0.0035	-0.0506	-0.0361	-0.0121	0.1334	-0.0038	0.0032	0.1379	0.0066	0.1562	-15.4966	-14.9067	33.3704
78	0.4249	0.3063	-0.8314	0.9251	-0.2828	1.8037	-0.0353	-0.0092	-0.0339	-0.0238	0.0025	0.0493	0.0856	-0.0088	0.0328	0.1615	-0.0331	0.0036	0.1387	0.012	0.164	-18.2427	-41.1383	32.1376
79	2.6201	-1.6712	1.5792	4.7181	0.5749	1.6433	-0.0028	-0.0566	-0.0109	0.2239	-0.059	0.1472	0.0896	-0.1086	0.0617	0.1687	-0.0043	0.031	0.1862	-0.0022	0.1091	-21.5184	-24.7363	40.068
80	0.6847	-0.497	-0.3868	0.3789	0.1482	3.6163	0.0046	0.0598	0.0121	-0.0053	0.0073	-0.0013	-0.1231	-0.3204	-0.0119	0.1354	-0.0072	0.0014	0.1494	-0.0007	0.1512	-20.5817	-13.041	26.1373

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 16
2	X-RAY DIFFRACTION	2	A	17 - 22
3	X-RAY DIFFRACTION	3	A	23 - 49
4	X-RAY DIFFRACTION	4	A	50 - 66
5	X-RAY DIFFRACTION	5	A	67 - 74
6	X-RAY DIFFRACTION	6	A	75 - 80
7	X-RAY DIFFRACTION	7	A	81 - 90
8	X-RAY DIFFRACTION	8	A	91 - 131
9	X-RAY DIFFRACTION	9	A	132 - 139
10	X-RAY DIFFRACTION	10	A	140 - 145
11	X-RAY DIFFRACTION	11	A	146 - 156
12	X-RAY DIFFRACTION	12	A	157 - 170
13	X-RAY DIFFRACTION	13	A	171 - 194
14	X-RAY DIFFRACTION	14	A	195 - 206
15	X-RAY DIFFRACTION	15	A	207 - 229
16	X-RAY DIFFRACTION	16	A	230 - 260
17	X-RAY DIFFRACTION	17	A	261 - 284
18	X-RAY DIFFRACTION	18	A	285 - 290
19	X-RAY DIFFRACTION	19	A	291 - 300
20	X-RAY DIFFRACTION	20	A	301 - 314
21	X-RAY DIFFRACTION	21	B	1 - 11
22	X-RAY DIFFRACTION	22	B	12 - 20
23	X-RAY DIFFRACTION	23	B	21 - 48
24	X-RAY DIFFRACTION	24	B	49 - 63
25	X-RAY DIFFRACTION	25	B	64 - 74
26	X-RAY DIFFRACTION	26	B	75 - 84
27	X-RAY DIFFRACTION	27	B	85 - 100
28	X-RAY DIFFRACTION	28	B	101 - 110
29	X-RAY DIFFRACTION	29	B	111 - 123
30	X-RAY DIFFRACTION	30	B	124 - 152
31	X-RAY DIFFRACTION	31	B	153 - 160
32	X-RAY DIFFRACTION	32	B	161 - 173
33	X-RAY DIFFRACTION	33	B	174 - 178
34	X-RAY DIFFRACTION	34	B	179 - 204
35	X-RAY DIFFRACTION	35	B	205 - 213
36	X-RAY DIFFRACTION	36	B	214 - 260
37	X-RAY DIFFRACTION	37	B	261 - 271
38	X-RAY DIFFRACTION	38	B	272 - 300
39	X-RAY DIFFRACTION	39	B	301 - 305
40	X-RAY DIFFRACTION	40	B	306 - 315
41	X-RAY DIFFRACTION	41	C	1 - 17
42	X-RAY DIFFRACTION	42	C	18 - 51
43	X-RAY DIFFRACTION	43	C	52 - 80
44	X-RAY DIFFRACTION	44	C	81 - 87
45	X-RAY DIFFRACTION	45	C	88 - 124
46	X-RAY DIFFRACTION	46	C	125 - 134
47	X-RAY DIFFRACTION	47	C	135 - 142
48	X-RAY DIFFRACTION	48	C	143 - 151
49	X-RAY DIFFRACTION	49	C	152 - 167
50	X-RAY DIFFRACTION	50	C	168 - 175
51	X-RAY DIFFRACTION	51	C	176 - 190
52	X-RAY DIFFRACTION	52	C	191 - 199
53	X-RAY DIFFRACTION	53	C	200 - 215
54	X-RAY DIFFRACTION	54	C	216 - 240
55	X-RAY DIFFRACTION	55	C	241 - 246
56	X-RAY DIFFRACTION	56	C	247 - 259
57	X-RAY DIFFRACTION	57	C	260 - 265
58	X-RAY DIFFRACTION	58	C	266 - 284
59	X-RAY DIFFRACTION	59	C	285 - 290
60	X-RAY DIFFRACTION	60	C	291 - 313
61	X-RAY DIFFRACTION	61	D	1 - 11
62	X-RAY DIFFRACTION	62	D	12 - 20
63	X-RAY DIFFRACTION	63	D	21 - 49
64	X-RAY DIFFRACTION	64	D	50 - 70
65	X-RAY DIFFRACTION	65	D	71 - 84
66	X-RAY DIFFRACTION	66	D	85 - 99
67	X-RAY DIFFRACTION	67	D	100 - 115
68	X-RAY DIFFRACTION	68	D	116 - 126
69	X-RAY DIFFRACTION	69	D	127 - 132
70	X-RAY DIFFRACTION	70	D	133 - 151
71	X-RAY DIFFRACTION	71	D	152 - 160
72	X-RAY DIFFRACTION	72	D	161 - 173
73	X-RAY DIFFRACTION	73	D	174 - 178
74	X-RAY DIFFRACTION	74	D	179 - 204
75	X-RAY DIFFRACTION	75	D	205 - 209
76	X-RAY DIFFRACTION	76	D	210 - 259
77	X-RAY DIFFRACTION	77	D	260 - 285
78	X-RAY DIFFRACTION	78	D	286 - 298
79	X-RAY DIFFRACTION	79	D	299 - 304
80	X-RAY DIFFRACTION	80	D	305 - 315

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