PDB-3zn5: VP16, a capsid protein of bacteriophage P23-77 (VP16-virus-derived)

ID or keywords:

Entry

Database: PDB / ID: 3zn5

Title

VP16, a capsid protein of bacteriophage P23-77 (VP16-virus-derived)

Components

VP16

Keywords

VIRAL PROTEIN

Function / homology

Jelly Rolls - #1180 / : / Major capsid protein VP16-like / Jelly Rolls / Sandwich / Mainly Beta / identical protein binding / VP16

Function and homology information

Biological species

THERMUS PHAGE P23-77 (virus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.36 Å

Authors

Rissanen, I. / Grimes, J.M. / Pawlowski, A. / Mantynen, S. / Harlos, K. / Bamford, J.K.H. / Stuart, D.I.

Citation

Journal: Structure / Year: 2013
Title: Bacteriophage P23-77 Capsid Protein Structures Reveal the Archetype of an Ancient Branch from a Major Virus Lineage.
Authors: Rissanen, I. / Grimes, J.M. / Pawlowski, A. / Mantynen, S. / Harlos, K. / Bamford, J.K.H. / Stuart, D.I.

History

Deposition	Feb 13, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 15, 2013	Provider: repository / Type: Initial release
Revision 1.1	May 22, 2013	Group: Database references
Revision 1.2	May 8, 2019	Group: Data collection / Experimental preparation / Other Category: exptl_crystal_grow / pdbx_database_proc / pdbx_database_status Item: _exptl_crystal_grow.method / _pdbx_database_status.recvd_author_approval
Revision 1.3	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	3zn5.cif.gz	522.4 KB	Display	PDBx/mmCIF format
PDB format	pdb3zn5.ent.gz	434.9 KB	Display	PDB format
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Validation report

Summary document	3zn5_validation.pdf.gz	477.9 KB	Display	wwPDB validaton report
Full document	3zn5_full_validation.pdf.gz	485.7 KB	Display
Data in XML	3zn5_validation.xml.gz	47.7 KB	Display
Data in CIF	3zn5_validation.cif.gz	67.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zn/3zn5 ftp://data.pdbj.org/pub/pdb/validation_reports/zn/3zn5	HTTPS FTP

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Related structure data

Related structure data	3zmnC 3zmoSC 3zn4C 3zn6C C: citing same article (ref.) S: Starting model for refinement
Similar structure data	2hq8-d 6n4n-2 3qpi-d 2zul-d 4d86-d 4avb-1 7byx-3 4uf2-1 3d5n-1 4bqo-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) 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

Related structure data

3zmnC

3zmoSC

3zn4C

3zn6C

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: VP16

B: VP16

C: VP16

D: VP16

E: VP16

F: VP16

G: VP16

H: VP16

hetero molecules

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

1

E: VP16

F: VP16

hetero molecules

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

2

A: VP16

B: VP16

hetero molecules

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

3

G: VP16

H: VP16

hetero molecules

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

4

C: VP16

D: VP16

hetero molecules

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

Unit cell

Length a, b, c (Å)	41.410, 77.050, 403.000
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	VP16 Mass: 19127.773 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) THERMUS PHAGE P23-77 (virus) / Plasmid: PIR2 (ORF16/PET22B) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): HMS174(DE3) / References: UniProt: C8CHL4
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 348 / 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: 2.1 Å³/Da / Density % sol: 41.5 % / Description: NONE
Crystal grow	Method: vapor diffusion, sitting drop Details: SITTING DROP VAPOUR DIFFUSION SYSTEM, MICROLITER DROPS OF PURIFIED P23-77 VIRION (PROTEIN CONCENTRATION 2.4 MG/ML, SAMPLE BUFFER 20 MM TRIS-HCL PH 7.5, 5 MM MGCL2 AND 150 MM NACL) MIXED 1:1 ...Details: SITTING DROP VAPOUR DIFFUSION SYSTEM, MICROLITER DROPS OF PURIFIED P23-77 VIRION (PROTEIN CONCENTRATION 2.4 MG/ML, SAMPLE BUFFER 20 MM TRIS-HCL PH 7.5, 5 MM MGCL2 AND 150 MM NACL) MIXED 1:1 WITH SOLUTION CONSISTING OF 0.1 M CITRIC ACID PH 3.5, 20 MM TRIS-HCL PH 7.5, 5 MM MGCL2, 150 MM NACL AND 25%(W/V) PEG 3350.

Crystal

Density Matthews: 2.1 Å³/Da / Density % sol: 41.5 % / Description: NONE

Crystal grow

Method: vapor diffusion, sitting drop
Details: SITTING DROP VAPOUR DIFFUSION SYSTEM, MICROLITER DROPS OF PURIFIED P23-77 VIRION (PROTEIN CONCENTRATION 2.4 MG/ML, SAMPLE BUFFER 20 MM TRIS-HCL PH 7.5, 5 MM MGCL2 AND 150 MM NACL) MIXED 1:1 ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 0.969
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jan 28, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.969 Å / Relative weight: 1
Reflection	Resolution: 2.36→42.16 Å / Num. obs: 54151 / % possible obs: 99.1 % / Redundancy: 3.2 % / B_iso Wilson estimate: 52.18 Å² / R_merge(I) obs: 0.11 / Net I/σ(I): 7.5
Reflection shell	Resolution: 2.36→2.42 Å / Redundancy: 3.3 % / R_merge(I) obs: 1.14 / Mean I/σ(I) obs: 1.3 / % possible all: 99.6

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Processing

Software

Name	Version	Classification
BUSTER	2.11.2	refinement
xia2		data reduction
XDS		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB CODE 3ZMO

3zmo

Resolution: 2.36→42.16 Å / Cor.coef. F_o:F_c: 0.927 / Cor.coef. F_o:F_c free: 0.9101 / SU R Cruickshank DPI: 0.449 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.472 / SU R_free Blow DPI: 0.246 / SU R_free Cruickshank DPI: 0.248
Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY. RESIDUES 1 AND 171- 173 ARE DISORDERED IN CHAIN A, RESIDUES 1 AND 170-173 ARE DISORDERED IN CHAIN B, ...

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2344	2743	5.08 %	RANDOM
R_work	0.1925	-	-	-
obs	0.1946	53974	98.59 %	-

Displacement parameters

B_iso mean: 52.25 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-10.2165 Å²	0 Å²	0 Å²
2-	-	-0.8751 Å²	0 Å²
3-	-	-	11.0916 Å²

Refine analyze

Luzzati coordinate error obs: 0.308 Å

Refinement step

Cycle: LAST / Resolution: 2.36→42.16 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10375	0	4	348	10727

Refine LS restraints

Refine-ID	Type	Dev ideal	Number	Restraint function	Weight
X-RAY DIFFRACTION	t_bond_d	0.01	10632	HARMONIC	2
X-RAY DIFFRACTION	t_angle_deg	1.07	14517	HARMONIC	2
X-RAY DIFFRACTION	t_dihedral_angle_d		3545	SINUSOIDAL	2
X-RAY DIFFRACTION	t_incorr_chiral_ct
X-RAY DIFFRACTION	t_pseud_angle
X-RAY DIFFRACTION	t_trig_c_planes		259	HARMONIC	2
X-RAY DIFFRACTION	t_gen_planes		1538	HARMONIC	5
X-RAY DIFFRACTION	t_it		10632	HARMONIC	20
X-RAY DIFFRACTION	t_nbd
X-RAY DIFFRACTION	t_omega_torsion	3.13
X-RAY DIFFRACTION	t_other_torsion	16.27
X-RAY DIFFRACTION	t_improper_torsion
X-RAY DIFFRACTION	t_chiral_improper_torsion		1356	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_sum_occupancies
X-RAY DIFFRACTION	t_utility_distance
X-RAY DIFFRACTION	t_utility_angle
X-RAY DIFFRACTION	t_utility_torsion
X-RAY DIFFRACTION	t_ideal_dist_contact		11421	SEMIHARMONIC	4

LS refinement shell

Resolution: 2.36→2.42 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.2862	224	5.72 %
R_work	0.2286	3691	-
all	0.2318	3915	-
obs	-	-	98.59 %

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	0.2813	-0.3248	-0.0583	0.2575	0.4575	0.0346	-0.002	0.0124	-0.0037	0.0007	0.0018	0.0081	0.0037	0.0178	0.0002	0.0259	0.088	0.0279	-0.0213	-0.0901	-0.0019	27.0264	-10.5281	-121.672
2	0.9284	0.0774	-0.6556	0.4887	-0.2203	2.2162	0.0202	0.0247	-0.0231	-0.1497	-0.0081	0.0265	0.0205	-0.0778	-0.0121	-0.0829	0.0089	-0.0313	-0.1087	-0.0158	0.0419	5.273	0.7999	-98.729
3	0.6404	-0.2764	-1.0606	1.0112	-0.0517	1.0401	-0.0016	-0.0201	-0.046	-0.0054	0.044	0.0898	0.0339	-0.0117	-0.0423	-0.1108	-0.0261	-0.0343	-0.0191	0.0094	0.0515	-1.4554	-3.6334	-89.8306
4	0	-0.2318	-0.4318	0.0964	0.2167	0.0178	0.0016	0.0117	-0.0071	-0.0187	-0.0003	-0.0034	0.0265	-0.0033	-0.0014	0.0438	-0.0454	-0.034	-0.0288	-0.0204	0.0177	4.5866	-14.2742	-95.9037
5	0.8716	-0.0911	-0.3119	0.0001	0.0469	1.4462	0.0168	-0.0027	0.0144	0.0237	-0.0151	0.0158	-0.0817	0.019	-0.0017	-0.0429	0.0336	-0.0454	-0.0483	-0.0168	0.0202	5.4408	-0.9713	-86.2442
6	0.196	0.0758	0.0589	0.0741	-0.2788	0.014	0.0035	0.0065	0	0.0085	0.0147	0.0077	0.0067	0.0122	-0.0182	-0.0359	-0.0507	0.022	-0.002	0.0225	0.0328	1.6034	-17.5731	-79.0624
7	0.6512	0.0816	-0.5289	0.0065	-0.0575	3.1788	0.0193	0.01	-0.0086	-0.0526	0.0166	-0.0122	-0.0327	0.0493	-0.0359	-0.0213	0.026	-0.0161	-0.1162	0.0048	0.0168	14.3453	3.0205	-102.227
8	0.3891	-0.1794	-1.1736	0.0154	-0.7543	1.8972	0.0111	0.0375	-0.0177	-0.0436	0.0389	-0.0109	0.0219	0.1171	-0.05	-0.0116	0.008	-0.0081	-0.0112	-0.0167	-0.0158	23.3806	2.968	-110.884
9	0.091	-0.7017	-0.0423	0	-0.6437	0.0031	-0.0021	-0.0061	0.0115	0.0051	-0.0139	-0.0048	0.0073	-0.0028	0.0159	0.0136	0.0284	0.002	0.0061	0.0607	-0.0023	21.8081	-10.9867	-103.592
10	0.7619	0.5421	0.1296	0	-0.0804	2.8882	0.0051	0.0567	-0.0018	-0.0235	-0.0234	0.0041	0.0329	-0.0428	0.0183	-0.0045	0.0282	-0.0271	-0.0515	-0.0123	-0.0003	15.4103	2.0148	-114.203
11	0.0811	-0.0338	-0.0508	0	0.066	0.2244	-0.0009	-0.015	0.0013	-0.0038	-0.002	-0.0106	-0.0007	-0.0102	0.003	0.0238	0.0229	0.0154	0.0058	0.0228	-0.037	-1.9276	13.6174	19.2733
12	0.0027	0.2945	-0.2794	0.5684	0.3779	1.1654	0.0063	-0.0479	-0.0406	0.0898	-0.0043	0.0035	-0.0081	0.062	-0.002	0.0173	0.0433	-0.0129	-0.0076	0.0214	-0.047	18.9017	-5.0259	-2.0217
13	0.8581	-0.2352	0.2214	0.0089	-0.1378	2.1038	0.0125	0.0557	-0.0703	0.0177	0.0421	-0.0088	0.0162	-0.0155	-0.0546	0.0087	-0.002	0.0079	-0.0186	0.0079	-0.0248	17.4259	-11.3669	-7.214
14	0.5792	1.2183	-0.3304	0.3682	0.3237	0.0257	0.0052	-0.0239	-0.0142	0.0002	0.001	-0.003	0.0348	0.0024	-0.0061	0.0076	0.0151	0.0151	-0.0394	0.0001	0.0123	11.0037	-18.3398	-6.1798
15	0.4928	-0.5506	0.8294	1.8677	-0.2862	1.9091	-0.0009	0.0398	0.0067	0.0207	0.0492	0.0308	-0.0793	0.0152	-0.0483	0.0485	0.0283	0.016	-0.0452	0.0295	-0.0575	16.1238	-7.7488	-10.9992
16	0.1714	0.3784	0.2646	0.0291	0.194	0.3737	-0.0004	0.0194	-0.0125	-0.0097	-0.0039	0.0125	-0.0025	-0.0165	0.0042	-0.0065	0.0068	-0.0316	0.03	-0.017	-0.0203	2.3681	-16.7002	-19.3179
17	0.3873	0.1433	0.1312	0.9056	1.3289	2.1886	0.0224	0.0562	0.0371	0.0242	0.025	0.0455	-0.036	-0.0109	-0.0474	0.1003	0.0242	-0.0132	-0.0934	0.0446	-0.0542	16.5853	7.5172	4.0095
18	0.0199	0.1176	-0.0025	0.0551	0.0204	0	0.0002	-0.0021	0.0085	0.005	-0.0017	0.0044	-0.0056	-0.0072	0.0015	-0.004	0.0159	0.0129	-0.0157	-0.0039	0.0398	11.8222	27.5416	13.206
19	0.7522	0.4061	0.0126	0.0162	0.7513	1.9275	-0.0043	0.0052	-0.001	0.0197	0.0393	0.001	-0.0143	-0.044	-0.035	0.0321	0.0181	-0.0005	-0.0563	0.0303	-0.0247	14.9313	9.6092	9.3162
20	0.0016	-0.4706	-0.3712	0.453	0.2001	0.2573	0.001	-0.0087	-0.0022	-0.0054	-0.0081	0.007	-0.0003	-0.0175	0.0071	0.0313	-0.0207	0.0547	-0.0266	-0.0106	-0.0164	7.1632	9.4402	19.539
21	0.0365	0.0146	-0.3052	0.2824	0.0019	0	-0.0004	0.0114	0.0062	-0.0008	0.0003	-0.0009	-0.0052	0.0045	0.0001	0.0245	-0.0121	0.0376	-0.0568	0.029	0.0295	8.3083	17	-69.1617
22	0.7402	-0.0867	0.3721	0	-0.4148	3.8217	0.0085	-0.0366	0.0419	0.0187	0.0561	0.0273	0.1372	0.103	-0.0646	0.0698	-0.0289	-0.0085	-0.0684	-0.0322	-0.0692	14.8222	-8.1101	-48.267
23	0.0004	-0.7945	0.7435	0.0105	-0.4172	1.3691	0.0001	-0.0048	-0.0117	-0.001	0.0035	-0.0084	-0.0235	0.0144	-0.0036	0.0667	-0.0019	-0.009	0.0158	-0.0451	-0.0972	14.7941	-0.1768	-43.9888
24	0.4148	-0.2675	-0.7474	0.1084	-0.0053	1.0671	-0.0055	0.0365	-0.0057	-0.019	0.0206	-0.0181	0.0234	0.0434	-0.0151	0.0425	0.1193	-0.0179	0.0836	0.0023	-0.1157	28.8635	-13.9745	-39.7101
25	0.1894	-0.0803	0.1031	1.4726	-0.4115	4.7305	0.0079	-0.0044	0.0109	-0.026	0.0338	0.0102	0.069	0.0474	-0.0417	0.1089	0.0039	-0.0214	-0.0094	-0.0084	-0.1303	17.9658	-7.8087	-37.6506
26	0.1045	-0.0226	0.0265	0	0.1001	0.1941	-0.0012	0.0007	0.0064	0.0011	-0.0023	0.0025	-0.0002	0.009	0.0035	0.0051	0.0015	-0.012	0.036	0.0131	-0.0385	32.7838	-0.0822	-29.6508
27	0.4188	-0.3076	0.7166	0.1509	-0.404	2.3972	0.0091	-0.0692	-0.0263	0.0884	0.0304	0.0219	0.067	-0.0422	-0.0395	0.016	-0.0242	0.0027	-0.0463	-0.0006	-0.0395	5.6848	-0.838	-52.9037
28	0.004	0.1973	-0.0633	1.4836	0.5005	0.4395	0.005	-0.0043	0.023	0.021	-0.0034	0.0193	-0.0189	-0.0095	-0.0017	0.0228	-0.0035	-0.0253	-0.0263	-0.0249	0.0142	0.7413	12.0983	-58.2205
29	0.2929	-1.2242	0.6504	1.6577	-1.0245	1.6179	-0.0062	-0.0555	-0.0113	0.0078	0.0208	0.0172	0.0722	0.0054	-0.0147	-0.0225	-0.0848	0.0008	-0.0047	-0.0352	-0.0585	5.4791	-0.1906	-59.7846
30	0.0537	-0.1714	0.1519	0.179	-0.3764	0.1476	-0.0001	0.0027	-0.0031	0.0007	0.0074	-0.0002	-0.0054	0.0069	-0.0073	0.0054	-0.0062	0.0209	0.0055	0.031	-0.0078	12.9644	8.7248	-72.0822
31	0.173	0.0269	-0.0143	0.0583	-0.0194	0.2202	0.0011	0.0005	0.0025	0.0015	-0.0039	-0.0038	-0.0041	0.0083	0.0027	0.0301	-0.0003	-0.0041	0.0487	0.0238	0.0127	52.8092	33.3238	-31.2208
32	0	-0.1129	0.0702	0.4493	-0.0983	2.3907	0.0167	-0.0697	-0.0065	0.0796	-0.05	-0.0343	0.0295	-0.0634	0.0333	0.0236	-0.0653	-0.0066	-0.0547	0.0207	-0.0191	26.7634	38.109	-51.8537
33	0.0005	-0.3035	0.13	0.2389	-0.4669	2.1179	0.0027	-0.0016	0.0439	0.0216	-0.014	0.0471	0.0383	0.0666	0.0113	0.0784	0.0091	0.0076	-0.0177	-0.0182	-0.0715	30.9447	40.1256	-55.5679
34	0.1991	-0.4077	0.2711	0.3465	-0.0785	0.1215	-0.0011	-0.0048	0.0103	-0.0013	0.0004	-0.0031	-0.0018	-0.0065	0.0006	0.0408	0.0134	-0.0137	-0.0313	0.0229	-0.0071	16.1293	54.6795	-64.4414
35	0	0.2736	0.5937	0.6393	0.4156	0.2492	0.006	-0.0171	0.0122	0.0169	-0.0069	-0.011	-0.021	-0.0044	0.0008	0.0614	-0.0391	-0.0142	-0.0136	-0.0168	-0.0452	32.5318	52.037	-56.6927
36	0.0776	0.0059	-0.2291	0.4483	-0.2752	3.1662	0.0014	0.0329	0.004	0.0488	-0.0141	0.0105	0.0524	-0.0008	0.0127	0.0209	-0.0408	-0.0112	-0.0211	-0.0009	-0.0611	27.4732	40.5349	-62.7422
37	0.4599	0.5618	-0.1209	0	-0.2181	1.8459	-0.0025	0.0087	0.0161	0.0084	0.0044	0.0029	-0.0143	0.0119	-0.0019	0.0453	-0.1011	0.0129	-0.0453	0.013	-0.0184	34.0962	49.1629	-71.8211
38	0.377	0.0058	0.342	0.5368	-0.82	4.0551	-0.0125	-0.0771	0.0546	-0.0231	0.0111	0.0074	0.1191	0.0295	0.0013	0.0867	-0.0405	-0.0121	-0.0555	0.0417	-0.0568	32.1907	26.8543	-42.9735
39	0.1955	-0.184	-0.0344	1.012	0.2928	3.0171	-0.0124	-0.0085	-0.0615	-0.014	0.0006	-0.0085	0.0652	0.0756	0.0119	0.1006	0.0167	0.0366	0.0142	-0.0095	-0.0692	37.759	24.0871	-41.4945
40	0.0654	-0.2312	-0.5908	0.1185	0.2217	0.3592	-0.0025	0.0071	0.014	-0.0017	0.0035	-0.009	-0.0044	0.0051	-0.001	0.0134	0.0292	0.0515	0.042	0.0155	-0.0325	46.0969	27.0994	-43.9368
41	0.0053	1.5574	-0.8513	2.0684	-2.151	2.7278	-0.0166	-0.0498	0.0099	-0.008	0.0246	0.0175	0.061	0.0166	-0.008	0.0954	-0.0403	-0.0343	-0.0198	0.0298	-0.1102	33.2634	28.6155	-36.8773

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	{ A\|2 - A\|12 }
2	X-RAY DIFFRACTION	2	{ A\|13 - A\|77 }
3	X-RAY DIFFRACTION	3	{ A\|78 - A\|115 }
4	X-RAY DIFFRACTION	4	{ A\|116 - A\|127 }
5	X-RAY DIFFRACTION	5	{ A\|128 - A\|170 }
6	X-RAY DIFFRACTION	6	{ B\|2 - B\|12 }
7	X-RAY DIFFRACTION	7	{ B\|13 - B\|79 }
8	X-RAY DIFFRACTION	8	{ B\|80 - B\|117 }
9	X-RAY DIFFRACTION	9	{ B\|118 - B\|127 }
10	X-RAY DIFFRACTION	10	{ B\|128 - B\|169 }
11	X-RAY DIFFRACTION	11	{ C\|2 - C\|16 }
12	X-RAY DIFFRACTION	12	{ C\|17 - C\|79 }
13	X-RAY DIFFRACTION	13	{ C\|80 - C\|108 }
14	X-RAY DIFFRACTION	14	{ C\|109 - C\|124 }
15	X-RAY DIFFRACTION	15	{ C\|125 - C\|168 }
16	X-RAY DIFFRACTION	16	{ D\|2 - D\|16 }
17	X-RAY DIFFRACTION	17	{ D\|17 - D\|105 }
18	X-RAY DIFFRACTION	18	{ D\|106 - D\|111 }
19	X-RAY DIFFRACTION	19	{ D\|112 - D\|159 }
20	X-RAY DIFFRACTION	20	{ D\|160 - D\|168 }
21	X-RAY DIFFRACTION	21	{ E\|2 - E\|12 }
22	X-RAY DIFFRACTION	22	{ E\|13 - E\|77 }
23	X-RAY DIFFRACTION	23	{ E\|78 - E\|94 }
24	X-RAY DIFFRACTION	24	{ E\|95 - E\|124 }
25	X-RAY DIFFRACTION	25	{ E\|125 - E\|167 }
26	X-RAY DIFFRACTION	26	{ F\|2 - F\|12 }
27	X-RAY DIFFRACTION	27	{ F\|13 - F\|107 }
28	X-RAY DIFFRACTION	28	{ F\|108 - F\|123 }
29	X-RAY DIFFRACTION	29	{ F\|124 - F\|162 }
30	X-RAY DIFFRACTION	30	{ F\|163 - F\|168 }
31	X-RAY DIFFRACTION	31	{ G\|4 - G\|15 }
32	X-RAY DIFFRACTION	32	{ G\|16 - G\|73 }
33	X-RAY DIFFRACTION	33	{ G\|74 - G\|98 }
34	X-RAY DIFFRACTION	34	{ G\|99 - G\|110 }
35	X-RAY DIFFRACTION	35	{ G\|111 - G\|126 }
36	X-RAY DIFFRACTION	36	{ G\|127 - G\|168 }
37	X-RAY DIFFRACTION	37	{ H\|2 - H\|25 }
38	X-RAY DIFFRACTION	38	{ H\|26 - H\|72 }
39	X-RAY DIFFRACTION	39	{ H\|73 - H\|113 }
40	X-RAY DIFFRACTION	40	{ H\|114 - H\|129 }
41	X-RAY DIFFRACTION	41	{ H\|130 - H\|168 }

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