PDB-6kos: Crystal structure of SUWA (Super WA20), a hyper-stable de novo pr...

ID or keywords:

Entry

Database: PDB / ID: 6kos

Title

Crystal structure of SUWA (Super WA20), a hyper-stable de novo protein with a dimeric bisecting topology

Components

SUWA (Super WA20)

Keywords

DE NOVO PROTEIN / THERMOSTABLE PROTEIN DESIGN / BINARY PATTERNED DESIGN / FOUR HELIX BUNDLE / 3D DOMAIN SWAPPING / BISECTING U TOPOLOGY

Function / homology

Designed four-helix bundle protein / hypothetical protein mp506/mpn330, domain 1 / Up-down Bundle / Mainly Alpha

Function and homology information

Biological species

synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2 Å

Authors

Kimura, N. / Arai, R.

Funding support

Japan, 1items

Citation

Journal: Acs Synth Biol / Year: 2020
Title: HyperstableDe NovoProtein with a Dimeric Bisecting Topology.
Authors: Kimura, N. / Mochizuki, K. / Umezawa, K. / Hecht, M.H. / Arai, R.

History

Deposition	Aug 13, 2019	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jan 29, 2020	Provider: repository / Type: Initial release
Revision 1.1	Mar 11, 2020	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2	Nov 22, 2023	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	6kos.cif.gz	187.6 KB	Display	PDBx/mmCIF format
PDB format	pdb6kos.ent.gz	152.9 KB	Display	PDB format
PDBx/mmJSON format	6kos.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	6kos_validation.pdf.gz	453.1 KB	Display	wwPDB validaton report
Full document	6kos_full_validation.pdf.gz	457.7 KB	Display
Data in XML	6kos_validation.xml.gz	16.5 KB	Display
Data in CIF	6kos_validation.cif.gz	23 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ko/6kos ftp://data.pdbj.org/pub/pdb/validation_reports/ko/6kos	HTTPS FTP

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Related structure data

Related structure data	3vjfS S: Starting model for refinement
Similar structure data	6z0c-2 4n3x-d 3vjf-d 4bfe-2 4k27-d 6z0c-1 6z0c-3 3tsi-d 6b87-3 5d5y-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 - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#70 - Oct 2005 Designer Proteins similarity (1)

Deposited unit

A: SUWA (Super WA20)

B: SUWA (Super WA20)

C: SUWA (Super WA20)

D: SUWA (Super WA20)

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

1

A: SUWA (Super WA20)

B: SUWA (Super WA20)

defined by author&software
Evidence: SAXS, Dimer, light scattering, Dimer
25.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: SUWA (Super WA20)

D: SUWA (Super WA20)

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

Unit cell

Length a, b, c (Å)	65.636, 71.930, 81.563
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	SUWA (Super WA20) Mass: 12542.261 Da / Num. of mol.: 4 / Mutation: H26L, G28S, N34L, V71L, E78L Source method: isolated from a genetically manipulated source Details: Hyper-stable de novo protein SUWA (Super WA20) / Source: (gene. exp.) synthetic construct (others) / Plasmid: pET-3a / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): star
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 137 / Source method: isolated from a natural source / Formula: H₂O

#1: Protein

SUWA (Super WA20)

Mass: 12542.261 Da / Num. of mol.: 4 / Mutation: H26L, G28S, N34L, V71L, E78L
Source method: isolated from a genetically manipulated source
Details: Hyper-stable de novo protein SUWA (Super WA20) / Source: (gene. exp.) synthetic construct (others) / Plasmid: pET-3a / Production host:

Escherichia coli BL21(DE3) (bacteria) / Variant (production host): star

#2: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 137 / 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: 1.92 Å³/Da / Density % sol: 35.9 % / Description: Rod-like
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 0.1M HEPES, 25% w/v Polyethylene glycol 3350

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Data collection

Diffraction

Mean temperature: 95 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

Photon Factory

/ Beamline: BL-5A / Wavelength: 1 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 28, 2016 / Details: Collimating Mirror-Monochromator-Focusing Mirror

Radiation

Monochromator: Si(111) double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 2→50 Å / Num. obs: 26639 / % possible obs: 99.6 % / Redundancy: 7.1 % / B_iso Wilson estimate: 38.9 Å² / R_merge(I) obs: 0.047 / R_pim(I) all: 0.019 / R_rim(I) all: 0.05 / Χ²: 0.998 / Net I/σ(I): 14.9

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2-2.07	7.1	0.629	2.77	2613	0.867	0.252	0.679	0.997	100
2.07-2.15	7.2	0.398	4.37	2615	0.937	0.158	0.429	1	100
2.15-2.25	7.2	0.289	6.16	2659	0.964	0.115	0.312	1.006	100
2.25-2.37	7.3	0.199	8.73	2633	0.983	0.079	0.214	0.987	99.8
2.37-2.52	7.3	0.135	13.2	2620	0.992	0.053	0.145	1.019	99.8
2.52-2.71	7.2	0.093	18.8	2671	0.996	0.037	0.1	1.011	99.9
2.71-2.99	7.2	0.064	26.5	2665	0.998	0.025	0.069	0.977	99.9
2.99-3.42	7.2	0.048	34.6	2679	0.999	0.019	0.052	0.989	100
3.42-4.31	7	0.037	45.6	2710	0.999	0.015	0.04	0.997	100
4.31-50	6.7	0.021	77.7	2774	1	0.009	0.022	0.993	96.7

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0238	refinement
HKL-2000		data scaling
PDB_EXTRACT	3.25	data extraction
HKL-2000		data reduction
MR-Rosetta		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3VJF

3vjf

Resolution: 2→31.23 Å / Cor.coef. F_o:F_c: 0.946 / Cor.coef. F_o:F_c free: 0.908 / Matrix type: sparse / WR_factor R_free: 0.31 / WR_factor R_work: 0.241 / SU B: 11.752 / SU ML: 0.168 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.256 / ESU R Free: 0.216 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2837	1358	5.1 %	RANDOM
R_work	0.223	25230	-	-
obs	0.226	25230	99.57 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso max: 158.79 Å² / B_iso mean: 48.908 Å² / B_iso min: 25.76 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.68 Å²	0 Å²	0 Å²
2-	-	-1.25 Å²	0 Å²
3-	-	-	-0.43 Å²

Refinement step

Cycle: final / Resolution: 2→31.23 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3362	0	0	137	3499
B_iso mean	-	-	-	49.86	-
Num. residues	-	-	-	-	390

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.013	3464
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.017	2969
X-RAY DIFFRACTION	r_angle_refined_deg	1.341	1.614	4646
X-RAY DIFFRACTION	r_angle_other_deg	1.459	1.574	6983
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.915	5	393
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.463	26.026	234
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.87	15	685
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.643	15	4
X-RAY DIFFRACTION	r_chiral_restr	0.077	0.2	397
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	3849
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	655

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.001-2.053	0.334	95	0.275	1856	X-RAY DIFFRACTION	99.693
2.053-2.109	0.266	100	0.243	1779	X-RAY DIFFRACTION	100
2.109-2.17	0.288	101	0.239	1733	X-RAY DIFFRACTION	100
2.17-2.237	0.277	99	0.231	1695	X-RAY DIFFRACTION	100
2.237-2.31	0.253	95	0.232	1636	X-RAY DIFFRACTION	99.769
2.31-2.391	0.3	83	0.219	1597	X-RAY DIFFRACTION	100
2.391-2.481	0.259	85	0.238	1535	X-RAY DIFFRACTION	99.754
2.481-2.582	0.325	81	0.231	1502	X-RAY DIFFRACTION	100
2.582-2.696	0.283	89	0.238	1402	X-RAY DIFFRACTION	99.799
2.696-2.828	0.269	67	0.225	1375	X-RAY DIFFRACTION	100
2.828-2.98	0.294	60	0.221	1311	X-RAY DIFFRACTION	99.782
2.98-3.16	0.278	76	0.224	1237	X-RAY DIFFRACTION	100
3.16-3.377	0.298	65	0.21	1168	X-RAY DIFFRACTION	100
3.377-3.646	0.275	47	0.207	1103	X-RAY DIFFRACTION	100
3.646-3.992	0.233	42	0.214	1016	X-RAY DIFFRACTION	100
3.992-4.46	0.291	51	0.207	925	X-RAY DIFFRACTION	100
4.46-5.143	0.281	40	0.199	834	X-RAY DIFFRACTION	99.658
5.143-6.282	0.394	37	0.266	701	X-RAY DIFFRACTION	100
6.282-8.815	0.271	35	0.229	557	X-RAY DIFFRACTION	99.329
8.815-31.23	0.229	10	0.239	268	X-RAY DIFFRACTION	76.164

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	35.8377	19.4329	-2.8745	32.6298	-7.9506	2.0923	-0.6214	0.4236	-0.8849	0.4627	0.4506	-0.9557	-0.0869	-0.1181	0.1708	0.7625	0.0013	-0.1105	0.3891	-0.0034	0.2598	-8.7698	-30.273	-41.5026
2	7.2034	7.7827	1.8519	18.0748	7.4288	5.8089	-0.0907	0.0497	-0.7742	-0.2277	0.238	-1.0067	0.5247	0.3848	-0.1474	0.3955	0.0726	0.0034	0.2377	-0.0394	0.3353	-4.2775	-17.2683	-39.2758
3	0.1285	-0.0789	1.1823	19.1563	2.985	12.3477	0.0101	0.0196	-0.0158	0.2715	0.1579	-0.7973	0.3557	0.6213	-0.168	0.2185	0.0261	-0.0145	0.299	-0.033	0.2709	-3.3149	-3.8476	-36.0415
4	4.5241	2.1425	2.4993	23.823	1.1556	5.7898	0.0002	0.3169	-0.0417	-0.5384	0.2463	-0.532	0.0592	0.3782	-0.2465	0.218	-0.0052	0.0073	0.3005	-0.0063	0.2726	-2.593	6.4211	-34.6315
5	7.3316	1.2028	1.7401	31.9019	-2.1147	4.5847	0.0639	0.0306	-0.1194	-0.2012	0.08	0.0245	-0.0994	0.2541	-0.1439	0.2394	-0.0216	0.036	0.2458	-0.0105	0.2537	-4.0113	16.8684	-34.4733
6	7.7056	1.3828	-1.3084	22.6421	1.7951	4.0173	-0.0902	0.3814	0.3233	-0.6258	0.0707	-0.4498	-0.3584	0.1981	0.0195	0.3391	-0.045	0.0522	0.292	-0.0341	0.264	-3.9889	29.9793	-35.8385
7	0.0001	-0.0033	-0.0002	0.1558	0.0273	0.007	-0.0312	0.0032	0.0057	-0.3508	0.0765	-0.1341	-0.0605	0.0578	-0.0453	0.8059	-0.1848	0.2151	0.9498	-0.1739	0.7973	-0.9568	37.4642	-44.3475
8	10.4766	1.288	-19.046	13.76	2.8881	36.6395	0.798	-0.0313	0.3995	-0.9162	0.1767	-0.9223	-1.6875	0.074	-0.9746	0.6341	-0.2846	0.0476	0.3413	-0.0856	0.8527	-1.5673	30.0213	-46.4152
9	12.1856	9.2488	0.2129	19.4191	-1.9566	9.8569	-0.1796	0.2721	0.3838	-0.5791	0.2455	-0.5311	-0.6091	0.6997	-0.0659	0.3458	0	0.08	0.332	-0.074	0.2841	-5.5893	18.4763	-47.1392
10	3.1014	5.9137	0.1724	17.8565	1.7245	0.3615	-0.0546	0.0088	0.2107	-0.3477	0.1792	0.2522	-0.0564	-0.0376	-0.1246	0.2817	0.0517	-0.0503	0.305	0.0114	0.2566	-15.0112	1.4321	-44.2454
11	7.5355	-0.1226	0.6609	25.6794	-8.5808	6.3914	-0.266	-0.2775	0.0119	0.1155	0.2699	0.5824	0.1245	-0.4888	-0.0039	0.2852	0.0211	-0.0126	0.3189	-0.0066	0.2315	-22.4251	-14.3925	-41.5106
12	35.2302	17.8712	-26.4296	30.5801	-1.6635	26.2388	-0.4879	-0.8744	-0.6045	-0.8746	-1.2936	1.9581	0.1544	0.1199	1.7816	0.377	0.0482	-0.2477	0.5071	0.1307	0.8428	-27.1981	-25.0952	-38.4399
13	5.8546	1.6135	4.8504	32.7256	-5.2859	19.6249	-0.7611	0.4781	0.8362	1.9176	0.7277	-1.4152	-0.2294	1.4913	0.0334	0.4592	-0.047	-0.0892	0.4585	-0.0915	0.6118	6.0858	22.3397	-38.5449
14	7.3378	10.2087	-4.0098	27.7025	4.6076	9.9449	-0.0073	-0.1416	0.0412	0.0825	0.4128	-0.7096	0.0439	0.5871	-0.4055	0.352	-0.0854	-0.0356	0.5854	0.0174	0.5855	2.9686	12.5575	-42.1553
15	19.0426	11.1013	8.4559	29.875	10.6487	7.3749	0.1079	0.8938	0.4847	-0.407	-0.0509	0.3692	-0.4194	0.8556	-0.057	0.4456	-0.0548	0.1715	0.3816	-0.099	0.2478	-2.147	4.2777	-44.2203
16	11.7077	6.0633	0.5891	12.599	1.2475	9.3468	-0.088	0.519	0.5575	-0.5755	0.4286	-0.3219	-0.6091	0.4742	-0.3406	0.2735	-0.0153	0.0197	0.2968	-0.025	0.2138	-5.7634	-4.527	-45.7784
17	7.3099	8.6932	0.8648	18.5496	1.086	1.3382	-0.2737	0.4083	0.2002	-0.3882	0.3315	0.2084	0.0713	-0.023	-0.0579	0.311	-0.0104	-0.0134	0.2924	0.0013	0.1895	-14.5436	-19.4768	-45.79
18	8.2837	1.2512	-9.3444	30.2993	12.8755	20.0717	0.241	0.2337	-0.3125	0.1334	-0.4465	0.693	0.4583	-0.9167	0.2055	0.3043	-0.0432	-0.0634	0.2795	0.1518	0.2467	-19.1449	-31.5613	-46.5614
19	32.2237	21.1873	16.5157	22.6813	14.4122	22.4338	-0.1769	0.6413	-3.072	-0.0471	-0.3082	0.1479	0.9059	-1.1931	0.4851	0.6009	-0.0477	-0.0097	0.4983	-0.1385	1.1566	-19.6173	-34.9367	-38.3868
20	1.9551	-1.0252	0.6421	19.7088	5.4621	15.1058	0.0829	0.0518	-0.3141	0.5668	0.0247	0.3402	0.5916	-0.3637	-0.1076	0.333	-0.0378	-0.021	0.2324	0.1195	0.2653	-16.3188	-26.3487	-34.6483
21	3.7003	0.5937	0.3759	23.5053	1.6468	2.5252	-0.0408	-0.452	-0.1466	0.6855	0.1734	0.516	0.1394	-0.1881	-0.1326	0.2998	0.0083	0.0208	0.2894	0.0261	0.1912	-15.7285	-10.3786	-33.2556
22	2.782	4.4503	-3.3956	16.6636	-6.9251	7.4867	-0.0291	0.0689	0.227	0.2132	0.2619	1.0291	-0.2404	-0.6145	-0.2328	0.2185	0.0563	-0.0094	0.3283	-0.0398	0.2881	-14.8679	7.637	-35.5405
23	8.4815	0.7211	-1.0102	22.529	-7.1624	7.832	0.0974	-0.3136	-0.1864	0.2628	0.1942	0.7088	-0.5261	-0.2644	-0.2915	0.2674	0.007	0.0377	0.2479	-0.0226	0.2858	-13.4492	18.798	-38.5031
24	3.797	-5.0555	4.7329	18.8093	-11.3965	17.7822	0.1775	0.4383	0.3588	-0.2673	-0.0253	0.9276	-0.9515	-0.5051	-0.1522	0.6096	0.0183	0.0725	0.4005	-0.0068	0.3966	-11.9163	27.7847	-42.9187
25	14.8251	-12.216	-20.3268	36.2952	11.2997	29.5317	-0.0017	-0.8855	0.6367	-0.6582	-0.2619	-1.9849	0.3532	1.972	0.2636	0.1298	-0.1382	0.0929	0.9331	0.4269	1.1585	39.7834	-3.0744	-21.3201
26	24.146	-11.4456	-6.2686	8.0695	4.6037	6.0164	0.3064	-0.7362	0.9808	0.0006	0.0078	-0.8612	-0.4481	0.8708	-0.3142	0.3048	-0.139	-0.0624	0.3652	-0.021	0.3911	27.7951	0.6248	-16.4059
27	19.1194	-3.4358	-1.8186	1.8747	0.1775	1.9951	-0.1322	0.0321	0.116	0.1059	0.0527	-0.0475	-0.3573	0.0347	0.0795	0.302	0.0059	-0.0251	0.2155	-0.0654	0.2463	9.0494	3.1249	-13.3691
28	31.1707	2.4088	2.848	12.4603	-2.6627	13.3857	0.3489	-0.3565	-0.1478	0.6781	-0.2434	-0.2112	0.2869	-0.1063	-0.1056	0.2857	0.0324	0.0184	0.2449	-0.0508	0.1954	-5.1022	4.9577	-12.008
29	10.1041	-7.0467	-3.5823	10.4025	-0.4135	13.1454	0.0027	0.1059	-0.2401	-0.3216	0.1537	0.5042	0.1914	-0.167	-0.1564	0.2528	-0.0209	0.0342	0.2516	-0.0092	0.2561	-15.5499	5.4325	-13.3511
30	55.0951	12.9663	24.9446	3.1365	5.887	11.2995	0.0854	-3.9887	0.7029	-0.1401	-0.6408	0.4232	-0.0747	-1.8216	0.5555	0.6747	-0.05	-0.1292	0.952	0.3158	0.8868	-24.2711	7.7963	-19.0158
31	23.9462	-14.1455	-2.2693	25.6466	1.5165	4.3164	0.2084	0.687	0.2716	-0.908	-0.6685	0.681	-0.4233	-0.5579	0.4601	0.3929	0.034	-0.0388	0.2592	-0.0408	0.2146	-16.572	11.0743	-23.7846
32	14.1268	-4.7655	0.3777	2.7137	-0.3697	5.0365	-0.0323	-0.1518	-0.0015	0.2789	0.0627	0.0809	-0.1748	-0.1185	-0.0305	0.2867	0.0068	0.0029	0.2314	-0.0264	0.2376	-6.5323	5.7771	-25.7557
33	15.0099	-9.2586	-0.5956	11.601	-1.7356	0.7798	0.0203	-0.0198	-0.2342	0.0942	0.0679	0.4024	-0.0208	0.0177	-0.0882	0.2579	0.017	-0.023	0.2732	-0.0408	0.1892	3.1326	-0.5294	-24.9492
34	21.5159	-8.4699	4.6823	10.1849	2.0564	11.0427	0.164	0.4575	0.0452	-0.3245	-0.1583	-0.1136	-0.3808	-0.1461	-0.0057	0.2534	-0.0136	-0.0062	0.2333	-0.0208	0.2161	10.6436	-5.3252	-24.6495
35	7.9923	-7.8583	6.4861	12.75	-7.5043	5.5295	0.3188	0.3283	-0.0865	-0.4977	-0.4169	-0.3658	0.296	0.2779	0.0981	0.2488	-0.0235	0.0019	0.2529	-0.0372	0.2816	19.6399	-12.2241	-24.4817
36	33.6474	-23.989	6.485	21.1755	-0.0392	6.4837	0.7726	1.5093	-0.2584	-0.3215	-0.524	-0.1748	0.4787	1.0082	-0.2486	0.2906	0.1651	0.2235	0.4117	0.1631	0.5766	30.8529	-20.7735	-23.0082
37	8.4138	0.9645	-8.158	10.0684	5.3426	11.8692	0.2225	0.2921	0.2454	0.1115	-0.0725	0.1306	-0.1328	-0.3426	-0.1499	0.3778	0.1034	0.0294	0.2657	0.0683	0.3063	-14.7115	15.3557	-14.5095
38	22.0686	-8.2616	-6.8065	6.1269	2.5473	2.2611	0.3596	0.2842	0.9908	-0.1392	-0.0924	-0.2678	-0.3543	0.0441	-0.2672	0.4735	-0.0494	-0.046	0.3271	-0.0091	0.2373	-0.9485	12.7066	-18.4715
39	26.3202	-15.0395	-4.2762	8.6746	3.3017	12.9365	0.0523	0.7243	0.1327	-0.1371	-0.3452	-0.0115	-0.5136	0.5378	0.2929	0.3466	-0.0199	-0.0444	0.4012	0.0907	0.2369	12.1841	5.7568	-23.0508
40	12.4117	-5.8016	-5.0433	10.8963	2.9462	8.0485	0.1148	0.3765	0.0903	-0.2376	-0.2394	-0.1642	-0.1942	-0.3398	0.1246	0.2418	-0.0443	-0.0159	0.3331	0.0219	0.28	21.5076	-1.3191	-24.5351
41	23.4536	-15.8309	-4.1536	20.6994	1.2087	13.3552	-0.0847	0.6069	0.3759	-0.8674	-0.304	-0.3831	0.3849	0.6805	0.3887	0.2479	-0.0561	0.0901	0.3637	0.1226	0.3513	31.4243	-7.7839	-26.4635
42	20.547	-23.1126	-2.3376	35.7938	-12.8205	24.6469	-0.183	0.0569	-0.616	0.3389	0.0553	0.5024	-0.5803	-0.5606	0.1276	0.2807	0.0118	0.0926	0.4961	0.1846	0.3871	38.5832	-12.214	-27.3115
43	0.9721	0.2095	4.3037	0.054	0.9484	19.1903	0.1374	0.1615	-0.1786	0.0218	0.2778	-0.0562	-0.0553	0.9396	-0.4152	0.4663	0.0538	-0.0046	0.8245	-0.0857	0.7903	44.8025	-15.9739	-19.8072
44	46.128	2.1017	-0.7227	7.3606	-0.9511	2.3771	-0.6707	0.4126	0.3945	-0.051	-0.0331	-0.3998	-0.0614	0.4822	0.7037	0.3392	0.0283	-0.0355	0.5235	0.1309	0.5375	35.6345	-14.0474	-14.5649
45	20.2841	-9.8922	1.2314	5.1005	-0.8056	0.269	-0.6347	-0.9274	0.5829	0.6124	0.4929	-0.3659	-0.2093	0.0384	0.1418	0.5021	0.073	-0.0972	0.3762	-0.0219	0.3018	20.7191	-10.4662	-14.5721
46	18.0561	-3.0052	4.1171	3.3345	-2.9823	2.8092	0.0046	-0.2506	-0.3047	-0.2911	0.1492	0.1901	0.2845	-0.1502	-0.1538	0.3278	-0.0162	0.0595	0.1952	-0.0343	0.2787	4.0339	-7.0898	-15.3416
47	45.9176	5.0834	4.0906	10.0537	0.5493	0.3746	0.3567	-0.0269	-0.0818	-0.3246	-0.3803	0.1573	0.0888	0.0013	0.0236	0.468	-0.0023	0.0404	0.2426	0.0357	0.2972	-4.8441	-4.1686	-18.18
48	13.6165	-5.8781	4.3039	7.1756	-0.9349	7.001	0.4696	0.8524	-0.4509	-0.9748	-0.591	0.8645	0.2955	-0.0909	0.1214	0.6051	0.0096	-0.1014	0.2487	0.0203	0.4391	-14.162	-2.4602	-21.2226

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 6
2	X-RAY DIFFRACTION	2	A	7 - 17
3	X-RAY DIFFRACTION	3	A	18 - 24
4	X-RAY DIFFRACTION	4	A	25 - 32
5	X-RAY DIFFRACTION	5	A	33 - 38
6	X-RAY DIFFRACTION	6	A	39 - 49
7	X-RAY DIFFRACTION	7	A	50 - 55
8	X-RAY DIFFRACTION	8	A	56 - 61
9	X-RAY DIFFRACTION	9	A	62 - 71
10	X-RAY DIFFRACTION	10	A	72 - 86
11	X-RAY DIFFRACTION	11	A	87 - 96
12	X-RAY DIFFRACTION	12	A	97 - 101
13	X-RAY DIFFRACTION	13	B	4 - 11
14	X-RAY DIFFRACTION	14	B	12 - 18
15	X-RAY DIFFRACTION	15	B	19 - 23
16	X-RAY DIFFRACTION	16	B	24 - 32
17	X-RAY DIFFRACTION	17	B	33 - 45
18	X-RAY DIFFRACTION	18	B	46 - 50
19	X-RAY DIFFRACTION	19	B	51 - 56
20	X-RAY DIFFRACTION	20	B	57 - 64
21	X-RAY DIFFRACTION	21	B	65 - 78
22	X-RAY DIFFRACTION	22	B	79 - 87
23	X-RAY DIFFRACTION	23	B	88 - 95
24	X-RAY DIFFRACTION	24	B	96 - 100
25	X-RAY DIFFRACTION	25	C	4 - 8
26	X-RAY DIFFRACTION	26	C	9 - 21
27	X-RAY DIFFRACTION	27	C	22 - 34
28	X-RAY DIFFRACTION	28	C	35 - 40
29	X-RAY DIFFRACTION	29	C	41 - 48
30	X-RAY DIFFRACTION	30	C	49 - 54
31	X-RAY DIFFRACTION	31	C	55 - 61
32	X-RAY DIFFRACTION	32	C	62 - 70
33	X-RAY DIFFRACTION	33	C	71 - 76
34	X-RAY DIFFRACTION	34	C	77 - 82
35	X-RAY DIFFRACTION	35	C	83 - 92
36	X-RAY DIFFRACTION	36	C	93 - 100
37	X-RAY DIFFRACTION	37	D	1 - 5
38	X-RAY DIFFRACTION	38	D	6 - 18
39	X-RAY DIFFRACTION	39	D	19 - 25
40	X-RAY DIFFRACTION	40	D	26 - 34
41	X-RAY DIFFRACTION	41	D	35 - 41
42	X-RAY DIFFRACTION	42	D	42 - 46
43	X-RAY DIFFRACTION	43	D	47 - 58
44	X-RAY DIFFRACTION	44	D	59 - 66
45	X-RAY DIFFRACTION	45	D	67 - 79
46	X-RAY DIFFRACTION	46	D	80 - 88
47	X-RAY DIFFRACTION	47	D	89 - 93
48	X-RAY DIFFRACTION	48	D	94 - 101

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