PDB-3cfi: Nanobody-aided structure determination of the EPSI:EPSJ pseudopil...

ID or keywords:

Entry

Database: PDB / ID: 3cfi

Title

Nanobody-aided structure determination of the EPSI:EPSJ pseudopilin heterdimer from Vibrio Vulnificus

Components

Nanobody NBEPSIJ_11
Type II secretory pathway, PSEUDOPILIN EpsJ
Type II secretory pathway, pseudopilin EpsI

Keywords

PROTEIN TRANSPORT/Immune system / General Secretory Pathway / Pseudopilins / Single Chain Antibody /

Methylation / PROTEIN TRANSPORT-Immune system COMPLEX

Function / homology

Function and homology information

protein secretion by the type II secretion system /

type II protein secretion system complex /

plasma membrane
Similarity search - Function

Biological species

Vibrio vulnificus (bacteria)

Lama glama (llama)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.58 Å

Authors

Lam, A.Y. / Pardon, E. / Korotkov, K.V. / Steyaert, J. / Hol, W.G.J.

Citation

Journal: J.Struct.Biol. / Year: 2009
Title: Nanobody-aided structure determination of the EpsI:EpsJ pseudopilin heterodimer from Vibrio vulnificus.
Authors: Lam, A.Y. / Pardon, E. / Korotkov, K.V. / Hol, W.G. / Steyaert, J.

History

Deposition	Mar 3, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 13, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3cfi.cif.gz	279.1 KB	Display	PDBx/mmCIF format
PDB format	pdb3cfi.ent.gz	236.8 KB	Display	PDB format
PDBx/mmJSON format	3cfi.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cf/3cfi ftp://data.pdbj.org/pub/pdb/validation_reports/cf/3cfi	HTTPS FTP

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Related structure data

Similar structure data	3l6y-2 3feo-1 4b5z-d 4z7g-2 6cmq-1 4txy-1 4yjl-1 6xdb-d 5lxc-2 2p7n-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) 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

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #21 - Sep 2001 Antibodies similarity (1) #211 - Jul 2017 Pilus Machine similarity (3)

Deposited unit

A: Type II secretory pathway, pseudopilin EpsI

B: Type II secretory pathway, PSEUDOPILIN EpsJ

C: Nanobody NBEPSIJ_11

D: Type II secretory pathway, pseudopilin EpsI

E: Type II secretory pathway, PSEUDOPILIN EpsJ

F: Nanobody NBEPSIJ_11

G: Type II secretory pathway, pseudopilin EpsI

H: Type II secretory pathway, PSEUDOPILIN EpsJ

I: Nanobody NBEPSIJ_11

J: Type II secretory pathway, pseudopilin EpsI

K: Type II secretory pathway, PSEUDOPILIN EpsJ

L: Nanobody NBEPSIJ_11

hetero molecules

164 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Type II secretory pathway, pseudopilin EpsI

B: Type II secretory pathway, PSEUDOPILIN EpsJ

C: Nanobody NBEPSIJ_11

hetero molecules

defined by author
41.1 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: Type II secretory pathway, pseudopilin EpsI

E: Type II secretory pathway, PSEUDOPILIN EpsJ

F: Nanobody NBEPSIJ_11

hetero molecules

defined by author
41.1 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

G: Type II secretory pathway, pseudopilin EpsI

H: Type II secretory pathway, PSEUDOPILIN EpsJ

I: Nanobody NBEPSIJ_11

hetero molecules

defined by author
41.1 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

J: Type II secretory pathway, pseudopilin EpsI

K: Type II secretory pathway, PSEUDOPILIN EpsJ

L: Nanobody NBEPSIJ_11

hetero molecules

defined by author
41.1 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	46.720, 67.243, 128.255
Angle α, β, γ (deg.)	96.54, 91.62, 90.20
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Refine code: 3

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	SER	THR	H	H	34 - 65	4 - 35
2	1	1	SER	THR	E	E	34 - 65	4 - 35
3	1	1	SER	THR	K	K	34 - 65	4 - 35
4	1	1	SER	THR	B	B	34 - 65	4 - 35
5	2	1	LYS	GLY	H	H	72 - 95	42 - 65
6	2	1	LYS	GLY	E	E	72 - 95	42 - 65
7	2	1	LYS	GLY	K	K	72 - 95	42 - 65
8	2	1	LYS	GLY	B	B	72 - 95	42 - 65
9	3	1	VAL	TYR	H	H	108 - 127	78 - 97
10	3	1	VAL	TYR	E	E	108 - 127	78 - 97
11	3	1	VAL	TYR	K	K	108 - 127	78 - 97
12	3	1	VAL	TYR	B	B	108 - 127	78 - 97
13	4	1	GLU	PHE	H	H	135 - 152	105 - 122
14	4	1	GLU	PHE	E	E	135 - 152	105 - 122
15	4	1	GLU	PHE	K	K	135 - 152	105 - 122
16	4	1	GLU	PHE	B	B	135 - 152	105 - 122
17	5	1	TRP	THR	H	H	158 - 190	128 - 160
18	5	1	TRP	THR	E	E	158 - 190	128 - 160
19	5	1	TRP	THR	K	K	158 - 190	128 - 160
20	5	1	TRP	THR	B	B	158 - 190	128 - 160
1	1	2	GLU	LEU	J	J	35 - 53	8 - 26
2	1	2	GLU	LEU	G	G	35 - 53	8 - 26
3	1	2	GLU	LEU	D	D	35 - 53	8 - 26
4	1	2	GLU	LEU	A	A	35 - 53	8 - 26
5	2	2	ASN	PRO	J	J	62 - 78	35 - 51
6	2	2	ASN	PRO	G	G	62 - 78	35 - 51
7	2	2	ASN	PRO	D	D	62 - 78	35 - 51
8	2	2	ASN	PRO	A	A	62 - 78	35 - 51
9	3	2	PHE	ALA	J	J	89 - 94	62 - 67
10	3	2	PHE	ALA	G	G	89 - 94	62 - 67
11	3	2	PHE	ALA	D	D	89 - 94	62 - 67
12	3	2	PHE	ALA	A	A	89 - 94	62 - 67
13	4	2	ILE	TYR	J	J	102 - 108	75 - 81
14	4	2	ILE	TYR	G	G	102 - 108	75 - 81
15	4	2	ILE	TYR	D	D	102 - 108	75 - 81
16	4	2	ILE	TYR	A	A	102 - 108	75 - 81
1	1	3	GLN	THR	I	I	13 - 60	13 - 60
2	1	3	GLN	THR	F	F	13 - 60	13 - 60
3	1	3	PRO	THR	L	L	14 - 60	14 - 60
4	1	3	GLN	THR	C	C	13 - 60	13 - 60
5	2	3	PHE	LEU	I	I	67 - 99	67 - 99
6	2	3	PHE	LEU	F	F	67 - 99	67 - 99
7	2	3	PHE	LEU	L	L	67 - 99	67 - 99
8	2	3	PHE	LEU	C	C	67 - 99	67 - 99
9	3	3	ARG	SER	I	I	102 - 116	102 - 116
10	3	3	ARG	VAL	F	F	102 - 115	102 - 115
11	3	3	ARG	VAL	L	L	102 - 113	102 - 113
12	3	3	ARG	SER	C	C	102 - 116	102 - 116

NCS ensembles :

ID
1
2
3

#1: Protein	Type II secretory pathway, pseudopilin EpsI Mass: 9226.689 Da / Num. of mol.: 4 / Fragment: UNP residues 61-144 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio vulnificus (bacteria) / Gene: EpsI / Plasmid: pCDF-NT / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q7MPZ1
#2: Protein	Type II secretory pathway, PSEUDOPILIN EpsJ / Type II secretory pathway / component EpsJ Mass: 19203.566 Da / Num. of mol.: 4 / Fragment: UNP entries 47-210 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio vulnificus (bacteria) / Gene: EpsJ / Plasmid: pCDF-NT / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q7MPZ0
#3: Antibody	Nanobody NBEPSIJ_11 Mass: 12614.069 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lama glama (llama) / Gene: NBEPSIJ_11 / Plasmid: pHEN6 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
#4: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 155 / Source method: isolated from a natural source / Formula: H₂O
Sequence details	ACCORDING TO THE AUTHORS THE SEQUENCE VARIATION IS DUE TO A DIFFERENT STRAIN OF VIBRIO VULNIFICUS ...ACCORDING TO THE AUTHORS THE SEQUENCE VARIATION IS DUE TO A DIFFERENT STRAIN OF VIBRIO VULNIFICUS THAN THAT REPORTED IN THE UNP DATABASE

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.44 Å³/Da / Density % sol: 49.53 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5.5 Details: 25% PEG 3350, 0.1M Ammonium Sulfate, 0.1M Bis-Tris, pH 5.5, vapor diffusion, sitting drop, temperature 298K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 1.12709 Å
Detector	Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Aug 2, 2007
Radiation	Monochromator: Double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.12709 Å / Relative weight: 1
Reflection	Resolution: 2.58→20 Å / Num. obs: 49095 / % possible obs: 90 % / Redundancy: 2 % / R_merge(I) obs: 0.129 / R_sym value: 0.129 / Net I/σ(I): 14.78
Reflection shell	Resolution: 2.58→2.68 Å / Redundancy: 2 % / R_merge(I) obs: 0.591 / Mean I/σ(I) obs: 2.72 / R_sym value: 0.591 / % possible all: 71

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	2.6 Å	43.69 Å
Translation	2.6 Å	43.69 Å

Phasing dm

FOM : 0.81 / FOM acentric: 0.81 / FOM centric: 0 / Reflection: 47679 / Reflection acentric: 47679 / Reflection centric: 0

Phasing dm shell

Resolution (Å)	FOM	FOM acentric	Reflection	Reflection acentric
7.4-42.476	0.86	0.86	2026	2026
4.6-7.4	0.88	0.88	6348	6348
3.7-4.6	0.88	0.88	7978	7978
3.3-3.7	0.83	0.83	8093	8093
2.8-3.3	0.8	0.8	14349	14349
2.6-2.8	0.69	0.69	8885	8885

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Processing

Software

Name	Version	Classification
MOSFLM		data reduction
SCALA		data scaling
PHASER		phasing
RESOLVE	2.13	phasing
REFMAC		refinement
PDB_EXTRACT	3.004	data extraction
Blu-Ice		data collection
XDS		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.58→19.97 Å / Cor.coef. F_o:F_c: 0.934 / Cor.coef. F_o:F_c free: 0.896 / SU B: 30.127 / SU ML: 0.318 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.373 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.27899	2375	5.1 %	RANDOM
R_work	0.22938	-	-	-
obs	0.23186	44423	96.13 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 55.752 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.44 Å²	-0.2 Å²	-0.2 Å²
2-	-	-0.2 Å²	-0.46 Å²
3-	-	-	-0.36 Å²

Refinement step

Cycle: LAST / Resolution: 2.58→19.97 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11070	0	4	155	11229

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.022	11312
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	7759
X-RAY DIFFRACTION	r_angle_refined_deg	0.849	1.947	15312
X-RAY DIFFRACTION	r_angle_other_deg	0.753	3.001	18763
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.022	5	1367
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.241	23.822	539
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.792	15	1925
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	11.748	15	91
X-RAY DIFFRACTION	r_chiral_restr	0.052	0.2	1640
X-RAY DIFFRACTION	r_gen_planes_refined	0.002	0.02	12566
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2349
X-RAY DIFFRACTION	r_nbd_refined	0.165	0.2	2023
X-RAY DIFFRACTION	r_nbd_other	0.17	0.2	7749
X-RAY DIFFRACTION	r_nbtor_refined	0.17	0.2	5251
X-RAY DIFFRACTION	r_nbtor_other	0.077	0.2	6348
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.126	0.2	294
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.036	0.2	1
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.105	0.2	21
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.133	0.2	68
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.128	0.2	5
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	0.802	4	8949
X-RAY DIFFRACTION	r_mcbond_other	0.134	4	2829
X-RAY DIFFRACTION	r_mcangle_it	1.01	6	11026
X-RAY DIFFRACTION	r_scbond_it	1.356	6	5359
X-RAY DIFFRACTION	r_scangle_it	2.045	10	4286
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	H	755	tight positional	0.02	0.05
1	2	E	755	tight positional	0.02	0.05
1	3	K	755	tight positional	0.02	0.05
1	4	B	755	tight positional	0.02	0.05
2	1	J	291	tight positional	0.02	0.05
2	2	G	291	tight positional	0.02	0.05
2	3	D	291	tight positional	0.02	0.05
2	4	A	291	tight positional	0.02	0.05
3	1	I	539	tight positional	0.01	0.05
3	2	F	539	tight positional	0.01	0.05
3	3	L	539	tight positional	0.02	0.05
3	4	C	539	tight positional	0.01	0.05
1	1	H	1065	loose positional	0.79	5
1	2	E	1065	loose positional	0.73	5
1	3	K	1065	loose positional	0.64	5
1	4	B	1065	loose positional	0.67	5
2	1	J	351	loose positional	0.64	5
2	2	G	351	loose positional	0.54	5
2	3	D	351	loose positional	0.55	5
2	4	A	351	loose positional	0.53	5
3	1	I	698	loose positional	0.71	5
3	2	F	698	loose positional	0.63	5
3	3	L	698	loose positional	0.68	5
3	4	C	698	loose positional	0.63	5
1	1	H	755	tight thermal	0.03	0.5
1	2	E	755	tight thermal	0.03	0.5
1	3	K	755	tight thermal	0.03	0.5
1	4	B	755	tight thermal	0.03	0.5
2	1	J	291	tight thermal	0.03	0.5
2	2	G	291	tight thermal	0.02	0.5
2	3	D	291	tight thermal	0.02	0.5
2	4	A	291	tight thermal	0.03	0.5
3	1	I	539	tight thermal	0.03	0.5
3	2	F	539	tight thermal	0.02	0.5
3	3	L	539	tight thermal	0.02	0.5
3	4	C	539	tight thermal	0.03	0.5
1	1	H	1065	loose thermal	1.02	10
1	2	E	1065	loose thermal	1.04	10
1	3	K	1065	loose thermal	1.12	10
1	4	B	1065	loose thermal	0.99	10
2	1	J	351	loose thermal	0.93	10
2	2	G	351	loose thermal	0.86	10
2	3	D	351	loose thermal	0.87	10
2	4	A	351	loose thermal	1.04	10
3	1	I	698	loose thermal	0.88	10
3	2	F	698	loose thermal	1	10
3	3	L	698	loose thermal	0.85	10
3	4	C	698	loose thermal	1.09	10

LS refinement shell

Resolution: 2.58→2.717 Å / Total num. of bins used: 10

	R_factor	Num. reflection	% reflection
R_free	0.378	343	-
R_work	0.327	6041	-
obs	-	-	91.17 %

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	2.3921	0.1268	0.8939	4.4718	0.4469	4.9732	0.0232	-0.0452	-0.2972	-0.6486	-0.0956	-0.0916	0.4006	-0.2912	0.0724	-0.0755	-0.0388	-0.0229	-0.1614	-0.0497	-0.1603	-10.0025	-46.1699	-39.4529
2	3.8787	1.245	1.6744	3.1694	1.5382	3.6118	0.1312	0.3365	-0.2481	-0.7999	-0.0556	-0.0242	0.288	0.0261	-0.0756	0.25	0.0042	-0.007	-0.0828	-0.0245	-0.1031	-9.2475	-49.6254	-49.8882
3	5.9874	2.2439	-3.6777	4.2059	-2.2954	5.7571	0.4126	0.2044	0.495	0.3852	0.0008	-0.206	-0.3459	0.1347	-0.4134	-0.2109	0.0104	0.055	-0.1977	-0.0493	-0.0191	2.6538	-19.0463	-24.7527
4	3.4883	3.5084	-0.5641	10.0654	-1.975	2.6425	0.0849	-0.0911	-0.1182	0.2424	-0.176	0.5134	0.5643	-0.4664	0.0911	-0.198	-0.0624	0.0021	0.0518	-0.0491	-0.0003	-19.5748	-34.8205	-23.4948
5	6.0083	-3.4651	-0.5291	4.4857	0.9999	2.528	0.0345	0.0462	0.0811	0.0219	-0.0973	0.3452	-0.0279	-0.3502	0.0628	-0.2003	-0.1147	0.036	-0.1274	-0.054	-0.0039	-18.6741	-33.39	-26.2561
6	16.1474	0.4234	4.9417	5.0338	1.2683	4.4623	0.1826	0.8933	0.8679	-0.2897	-0.268	0.0511	0.0282	-0.3823	0.0854	-0.194	0.011	-0.0098	-0.1831	-0.0504	-0.2059	-10.4501	-33.8984	-31.0928
7	4.5301	0.1004	-0.0528	2.4542	0.4194	1.5935	0.2149	0.0575	-0.1013	0.1467	-0.0613	0.224	0.2096	0.3265	-0.1536	-0.1953	-0.0448	0.0068	-0.2374	0.014	-0.0512	-9.3986	-35.1038	-24.3601
8	7.3627	1.3654	3.376	8.3128	-4.7214	5.096	0.0157	-0.3222	-1.0768	0.2568	0.218	0.5599	0.8386	-0.9488	-0.2337	0.1909	-0.1672	0.0845	0.1652	0.0187	-0.086	-16.7	-38.5535	-10.0367
9	24.5651	2.5885	-8.3349	2.9059	-2.5925	8.801	-0.0133	-0.3326	0.3491	0.4161	0.0892	0.2218	0.3464	0.0764	-0.0759	-0.1554	-0.0242	-0.0978	-0.2793	-0.1355	-0.1093	-4.156	-28.6456	-16.0327
10	5.9272	-2.9064	-1.4999	6.4604	-2.4679	4.7085	0.1478	0.4328	0.3945	-0.7017	-0.1651	-0.1519	-0.0666	0.0829	0.0173	0.0403	0.0853	-0.0671	0.0011	-0.1539	-0.2242	-12.7228	-10.6989	-54.9336
11	2.3315	0.119	-1.8028	2.8307	0.88	6.2717	0.0721	0.6189	-0.3775	-0.7675	-0.2333	0.0035	0.2306	-0.5141	0.1612	0.2944	0.0496	-0.1561	0.1653	-0.1499	-0.0763	-15.8337	-15.9766	-63.949
12	21.072	1.5041	-12.1691	0.5828	1.3799	17.6617	0.2139	-0.0611	-0.6117	1.0292	-0.145	1.1977	0.0986	-0.8197	-0.0689	0.1207	-0.063	0.0362	-0.0087	0.002	0.0018	-27.7671	-19.4156	-18.6782
13	18.2764	1.8403	-8.1448	5.5485	0.4749	3.9424	-0.291	-0.8514	-0.6228	-0.1241	-0.2442	0.0295	0.079	0.3113	0.5352	-0.3014	-0.0048	-0.0145	-0.0423	-0.018	-0.2123	-9.7191	-13.4304	-26.4087
14	5.3556	6.9045	-5.2215	10.9787	-2.8038	12.5175	-0.4154	1.0232	0.5009	-0.8126	0.0206	-0.1232	-0.5515	0.3863	0.3948	-0.1355	-0.0555	0.1066	-0.0266	0.0311	0.0719	3.7911	-3.7509	-43.6841
15	3.4286	-1.036	1.5589	3.0925	-1.3177	2.4979	0.0759	0.3552	-0.2157	-0.3175	-0.1657	-0.2472	-0.1209	0.1138	0.0898	-0.1837	0.005	-0.0022	-0.1177	-0.0638	-0.1985	-5.0639	-11.4894	-39.4298
16	5.9095	1.5282	-1.7291	2.6918	-1.2843	2.2343	0.146	0.1921	-0.2494	-0.2487	-0.423	0.1626	-0.0765	-0.3734	0.277	-0.2282	0.0868	-0.0517	-0.161	0.026	-0.3243	-10.9995	-8.6702	-38.4511
17	2.8604	1.6427	1.6394	7.8559	-3.4821	4.6185	0.0855	0.0174	0.4922	-0.2175	-0.1511	-0.674	-0.2549	0.6643	0.0656	-0.0505	-0.0114	0.0126	-0.1684	-0.0499	-0.0438	0.4347	5.7503	-31.4158
18	14.2575	2.4425	-2.0786	4.2357	0.3485	1.9495	0.4689	-0.2495	-0.0284	0.1336	-0.3826	-0.134	-0.3948	0.1562	-0.0863	-0.1374	0.0507	-0.0415	-0.1202	-0.0857	-0.3186	-9.2322	-3.8862	-26.3875
19	4.8744	0.6799	0.5896	8.779	0.4756	5.1062	0.2031	-0.6746	-0.1092	0.5605	-0.1257	-0.229	0.1693	0.0646	-0.0775	0.0046	-0.0401	-0.0555	-0.0028	-0.0728	-0.2293	6.7996	10.7579	56.6892
20	2.7365	0.153	3.3744	1.6625	1.0078	6.5292	0.1881	-0.4757	0.1844	0.6965	-0.1155	0.0083	-0.3116	-0.4039	-0.0726	0.3141	-0.037	0.0415	0.2189	-0.1289	-0.0536	3.9173	15.6205	65.6219
21	11.3215	2.058	6.8095	0.4753	0.6118	7.9659	1.5803	-1.8402	1.5822	-1.0018	-0.7943	0.3322	0.5342	-1.5723	-0.786	0.225	0.0496	-0.0717	0.3336	0.0435	0.3409	-6.2872	15.0316	11.2221
22	22.7806	-7.6927	-1.9688	9.412	-4.6041	4.2442	0.7257	0.577	0.1595	-0.8363	-0.098	0.8235	-0.5679	0.234	-0.6277	-0.1968	0.0663	-0.0667	0.0229	-0.0968	-0.1642	4.036	9.758	16.096
23	12.6571	-11.9371	-7.8661	11.7646	6.3521	7.1345	0.2255	-0.4291	-0.6376	-0.8474	-0.7806	-1.4158	-0.6392	1.1367	0.555	-0.0921	-0.077	0.0758	-0.0197	-0.0252	-0.1253	14.3259	3.2297	17.6475
24	11.9687	-16.8455	-7.6322	23.7093	10.742	4.8669	-0.3494	-0.7764	-1.5824	-0.2411	0.9227	-1.5185	0.8171	0.3231	-0.5733	0.363	0.0652	0.1774	0.3611	-0.0425	0.2791	24.8789	-3.5988	17.6015
25	11.8263	-6.1807	-5.6896	9.6253	5.2887	8.5338	0.4239	0.09	-0.7037	-0.6111	-0.3699	-0.0625	0.7143	-0.1404	-0.054	0.0219	0.0206	0.0402	-0.1436	0.1277	-0.085	10.0227	-3.4264	14.8065
26	1.8917	-1.7902	1.8234	1.8267	-1.0034	5.6909	0.0239	0.1525	-1.3665	-0.3345	-0.4445	-0.6998	0.1447	0.972	0.4206	0.0987	-0.0009	0.1332	0.0175	-0.0942	0.0479	20.6461	1.3397	9.2069
27	3.0953	-4.4275	2.4102	6.453	-2.7576	5.8505	0.0073	0.2106	0.1909	-0.3263	0.1209	0.3001	0.8466	0.2108	-0.1282	0.1392	-0.0157	0.0794	-0.1872	-0.1164	-0.224	11.3884	3.8072	7.5711
28	20.2509	-16.2872	5.9848	20.1262	-10.064	5.6921	-0.1154	-1.1861	-0.5769	-1.1823	0.6046	0.8246	-0.954	-0.5197	-0.4893	-0.0287	-0.0634	0.0397	-0.0612	-0.0289	-0.1384	-5.1687	17.9445	22.0374
29	8.0665	-2.8613	2.4001	4.5988	-2.5426	4.1158	-0.1628	-0.0975	0.115	0.4812	-0.1907	-0.5038	0.225	0.2195	0.3536	-0.1406	-0.0309	0.021	-0.156	-0.1244	-0.0468	17.2333	8.2634	37.1047
30	3.6914	-0.7732	-0.0977	0.1657	0.1086	2.0857	0.1797	-0.1571	0.3637	0.5518	-0.0695	-0.0228	-0.3198	0.1808	-0.1102	-0.1938	-0.0113	-0.0563	-0.1244	-0.0498	-0.1099	16.9978	11.8686	40.2412
31	12.4742	3.1096	2.8146	2.4738	-0.5566	9.1805	-0.2915	0.2007	0.8134	0.362	0.257	0.0881	-0.4141	0.2393	0.0346	-0.1039	-0.0035	-0.0063	-0.2769	-0.0546	-0.2372	9.2325	13.0713	42.0285
32	0.5965	-0.9691	0.6425	3.2095	0.7432	3.723	0.1474	-0.2485	-0.036	0.155	-0.056	-0.1686	0.287	-0.1813	-0.0913	-0.1724	-0.1084	0.0502	-0.0926	-0.0612	-0.1818	9.7535	8.0573	39.6113
33	0.7174	-0.0813	0.1794	6.6882	-1.6706	6.3166	-0.0693	-0.1269	-0.4878	0.0756	0.1109	-0.5444	0.8945	0.4473	-0.0417	-0.1139	-0.0187	0.0444	-0.2096	-0.0604	-0.0247	18.4724	-4.4019	33.1362
34	28.5364	-8.7134	-2.0994	6.7524	-0.2692	1.1471	0.0722	-0.0071	0.49	-0.0208	-0.2476	-0.0589	0.3768	0.1377	0.1754	-0.146	-0.1299	-0.0018	-0.0971	-0.0451	-0.3761	6.0687	4.9892	26.7678
35	13.92	-6.0683	1.0708	5.2288	-2.5964	5.431	-0.077	0.0589	-0.2562	0.2093	-0.1822	-0.4586	0.4491	0.1349	0.2592	-0.2015	-0.0727	0.0022	-0.2191	-0.0606	-0.0205	22.3342	19.3749	26.5968
36	4.5564	3.1234	1.2581	6.1008	0.7149	3.5132	-0.0731	0.1238	0.2029	-0.4133	0.0246	0.6974	-0.5166	-0.6023	0.0485	-0.1464	0.0765	-0.1049	-0.1168	-0.0106	-0.1003	3.9782	38.8202	25.0505
37	7.648	3.7739	2.0088	4.6107	0.9907	1.9472	0.2128	-0.4894	-0.139	0.2501	-0.2698	0.5253	0.1056	-0.5336	0.057	-0.09	0.0327	0.0319	-0.1297	-0.0932	-0.0434	2.6703	29.195	31.1601
38	5.606	-1.2802	-1.4793	1.7217	2.7128	4.3365	0.6963	-0.185	0.23	1.1827	-0.124	0.2052	0.1883	-1.465	-0.5723	-0.0277	-0.0971	0.0318	0.0313	-0.0456	0.12	-1.1605	35.9311	37.2615
39	4.2678	-0.7266	1.9474	4.0228	1.3189	1.5872	-0.1219	0.3476	0.0618	-0.5361	-0.1387	0.2073	-0.1416	0.3716	0.2606	-0.1425	-0.0202	-0.0425	-0.2741	-0.0172	-0.1325	10.4862	35.1847	21.3315
40	1.0937	1.4668	-0.7336	1.9727	-0.8586	3.3405	-0.0792	0.9375	0.7826	-0.2782	-0.0832	0.5343	-0.7808	-0.8546	0.1623	0.157	0.1039	-0.0775	0.0099	-0.1065	0.0283	5.6518	37.5583	15.6872
41	11.7371	0.1788	2.3934	2.4782	0.5844	5.162	-0.5276	-0.3541	-0.3384	-0.2848	0.3645	0.6341	-0.4403	-0.3069	0.1631	-0.2398	-0.0809	0.0556	-0.1603	0.0039	-0.0497	12.3309	28.473	16.9857
42	1.394	0.9233	-2.1595	4.2323	0.9519	5.3761	0.3658	0.3745	0.1347	0.5085	-0.1098	0.2479	-0.1865	-0.3199	-0.2559	-0.0728	0.0054	0.0157	-0.1662	-0.0214	-0.1863	9.4771	46.4584	41.2745
43	4.3096	-0.3736	-1.5372	2.5603	0.4553	3.0534	0.1164	-0.4424	0.2429	0.9379	0.0628	0.0711	-0.3114	0.0924	-0.1792	0.2382	0.0141	0.0307	-0.0934	-0.0795	-0.1379	10.0807	49.9763	51.6569
44	0.3295	-0.3611	0.2841	0.3958	-0.3113	0.2449	-0.0043	0.7703	0.2957	-0.6465	0.0192	-0.7433	-0.9327	0.6412	-0.015	0.3408	-0.1395	-0.0084	0.2918	-0.1722	0.1014	5.7694	-13.2635	-15.5857
45	16.2663	13.2243	-9.7981	17.8606	-13.3933	10.0456	-0.3617	0.0852	-0.5341	0.9087	-0.4921	0.8948	-0.1676	-1.11	0.8538	0.0139	0.0189	-0.0891	-0.0579	-0.1356	-0.1613	-7.4681	-20.8864	-8.4242
46	4.1331	7.5519	-5.5403	14.7153	-7.6432	14.1329	0.8862	-0.2037	-0.9384	1.2513	-0.0769	0.933	1.1605	-0.4149	-0.8093	0.3838	-0.0516	0.167	0.2686	-0.0105	0.1811	-16.9256	-24.0291	1.1248
47	8.6278	7.5735	-10.9576	6.7429	-10.8709	30.4445	-0.4371	-0.2966	-0.7462	2.5517	0.9966	-1.0649	0.2622	1.0049	-0.5595	0.2354	0.0855	-0.2758	-0.0207	-0.0116	0.2656	1.5162	-25.047	-5.0003
48	14.4795	-0.1415	-3.2445	2.0368	2.2475	3.1391	0.4422	-1.1064	-0.3123	0.9155	-0.0802	0.392	0.4323	-0.5998	-0.362	0.4013	-0.0073	-0.0211	0.2017	0.084	-0.1082	-9.9316	-17.4122	0.6536
49	13.3779	6.2772	1.6486	5.3907	2.8845	2.924	-0.0034	-1.3163	-0.449	0.9494	-0.0385	-0.9075	0.1423	0.431	0.0419	0.2882	-0.101	-0.1386	0.0306	-0.0433	-0.1213	0.2684	-15.0359	-1.1703
50	6.5363	5.2319	-6.8572	19.7499	-8.213	10.1055	-0.3958	-0.1012	0.3234	0.7634	0.6318	1.8453	0.352	-1.8721	-0.236	0.2049	-0.1612	0.0834	0.122	-0.0927	-0.0425	-14.241	-11.4889	-3.4581
51	3.3878	-3.6903	2.7052	4.0197	-2.9468	2.1602	0.6379	-2.475	-0.8744	0.5734	0.1447	1.4947	-0.2135	1.249	-0.7826	0.5188	-0.0854	0.0676	0.2991	-0.0522	0.0441	-24.0647	-13.6231	-10.9005
52	8.8257	1.4388	2.9624	6.2313	5.5431	7.2761	0.4192	-0.2386	0.1174	0.3629	0.008	0.4575	0.7152	-0.0681	-0.4272	0.0195	-0.0711	-0.0257	-0.0539	-0.0834	-0.2546	-12.2509	-7.6384	-15.0781
53	23.812	9.8871	-1.7189	14.818	4.3588	2.5259	0.0363	0.6734	0.2873	-0.1092	0.1453	-0.7581	-0.6322	1.0839	-0.1816	0.0841	-0.0397	-0.0562	0.2375	-0.0193	-0.0972	2.8661	1.5207	-15.8709
54	17.0432	-1.6069	4.5438	5.9924	0.5262	3.9309	-0.2052	-0.4476	0.8861	-0.1403	-0.2387	-0.2691	-0.9981	-0.8029	0.4439	0.1505	-0.0588	-0.0493	-0.1872	0.0622	-0.1864	-10.5246	3.6253	-13.5769
55	9.9946	-2.565	0.9517	2.9333	-0.4627	7.6216	-0.6206	-0.498	0.4199	0.2486	0.1517	-0.6193	-0.3119	0.3673	0.4688	0.0069	-0.0742	-0.0285	-0.1973	-0.0465	-0.0414	-0.6481	-0.3632	-7.6485
56	8.7415	0.2534	-2.5191	3.5907	-1.9926	7.805	0.3496	-0.7164	0.0951	0.1561	0.2506	0.4936	-0.332	-0.5967	-0.6002	-0.0283	-0.0035	-0.0371	0.0055	-0.1959	-0.138	-10.3837	-1.5239	-5.8489
57	34.6599	6.0781	-8.6207	1.2216	-2.96	15.6128	0.9393	0.2497	-1.6725	0.0903	-0.5661	-1.0905	-0.4128	1.0273	-0.3732	0.1298	-0.0968	-0.022	-0.1214	-0.1006	0.1513	3.5207	-6.7586	-8.3554
58	22.6187	8.2587	-0.8807	3.5601	-2.6338	9.8509	0.7301	-0.5121	-1.0398	-0.6321	-0.836	-1.1209	3.3537	0.2423	0.1059	0.181	0.0641	-0.0733	-0.0009	-0.122	0.0858	22.3367	15.3837	15.8452
59	32.6912	-11.5982	15.3385	6.795	-1.9993	11.6182	0.1487	0.3054	0.7022	-0.7731	-0.5215	0.1328	-0.0096	-0.6436	0.3728	0.0613	-0.1165	-0.0763	-0.1207	-0.1042	-0.1576	8.5492	23.2596	7.8494
60	4.7234	6.4342	5.8717	8.7646	7.9984	7.2992	1.3825	1.2207	0.2659	0.165	-0.212	0.514	-0.6718	0.5202	-1.1705	0.3966	-0.0704	-0.0763	0.0217	0.083	-0.0216	11.2344	23.3658	-3.0089
61	4.4704	2.6145	-2.5593	2.687	4.1833	29.3272	-0.0341	0.7367	-0.1058	-1.1238	0.5471	-0.8828	-0.4723	1.3206	-0.513	-0.0668	-0.0717	0.0293	-0.2082	-0.0574	0.2454	22.6594	25.9586	9.9377
62	1.0945	0.025	1.9984	4.4849	2.062	4.5555	0.2609	-0.1411	-0.3445	-0.4344	-0.2383	0.3083	-0.1285	-0.3091	-0.0226	0.15	-0.0862	0.0073	-0.0036	-0.0028	-0.0734	7.7482	16.2856	0.0159
63	6.272	0.9612	3.5027	7.6639	1.7321	5.9198	0.0018	1.1144	0.4887	-0.4971	0.056	-0.2564	-0.0125	-0.0831	-0.0578	0.1887	-0.0423	0.1488	-0.076	0.009	-0.2649	13.402	17.1366	1.9486
64	14.9255	2.589	-1.7335	6.9701	0.7453	4.7027	-0.0507	0.849	0.6187	-0.4158	0.2435	-0.0558	-0.4124	-0.254	-0.1927	-0.0516	-0.029	-0.052	-0.0548	0.0285	-0.165	11.3541	13.3088	3.909

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	I	I	31 - 38	31 - 38
2	X-RAY DIFFRACTION	1	I	I	46 - 59	46 - 59
3	X-RAY DIFFRACTION	1	I	I	95 - 106	95 - 106
4	X-RAY DIFFRACTION	2	I	I	2 - 30	2 - 30
5	X-RAY DIFFRACTION	2	I	I	39 - 45	39 - 45
6	X-RAY DIFFRACTION	2	I	I	60 - 94	60 - 94
7	X-RAY DIFFRACTION	3	H	H	32 - 50	2 - 20
8	X-RAY DIFFRACTION	4	H	H	51 - 68	21 - 38
9	X-RAY DIFFRACTION	5	H	H	72 - 111	42 - 81
10	X-RAY DIFFRACTION	6	H	H	112 - 129	82 - 99
11	X-RAY DIFFRACTION	7	H	H	130 - 155	100 - 125
12	X-RAY DIFFRACTION	8	H	H	156 - 173	126 - 143
13	X-RAY DIFFRACTION	9	H	H	174 - 191	144 - 161
14	X-RAY DIFFRACTION	10	F	F	31 - 38	31 - 38
15	X-RAY DIFFRACTION	10	F	F	46 - 59	46 - 59
16	X-RAY DIFFRACTION	10	F	F	95 - 106	95 - 106
17	X-RAY DIFFRACTION	11	F	F	2 - 30	2 - 30
18	X-RAY DIFFRACTION	11	F	F	39 - 45	39 - 45
19	X-RAY DIFFRACTION	11	F	F	60 - 94	60 - 94
20	X-RAY DIFFRACTION	12	E	E	31 - 39	1 - 9
21	X-RAY DIFFRACTION	13	E	E	40 - 57	10 - 27
22	X-RAY DIFFRACTION	14	E	E	58 - 74	28 - 44
23	X-RAY DIFFRACTION	15	E	E	75 - 129	45 - 99
24	X-RAY DIFFRACTION	16	E	E	130 - 152	100 - 122
25	X-RAY DIFFRACTION	17	E	E	153 - 173	123 - 143
26	X-RAY DIFFRACTION	18	E	E	174 - 194	144 - 164
27	X-RAY DIFFRACTION	19	L	L	31 - 38	31 - 38
28	X-RAY DIFFRACTION	19	L	L	46 - 59	46 - 59
29	X-RAY DIFFRACTION	19	L	L	95 - 106	95 - 106
30	X-RAY DIFFRACTION	20	L	L	3 - 30	3 - 30
31	X-RAY DIFFRACTION	20	L	L	39 - 45	39 - 45
32	X-RAY DIFFRACTION	20	L	L	60 - 94	60 - 94
33	X-RAY DIFFRACTION	21	J	J	28 - 34	1 - 7
34	X-RAY DIFFRACTION	22	J	J	35 - 42	8 - 15
35	X-RAY DIFFRACTION	23	J	J	43 - 49	16 - 22
36	X-RAY DIFFRACTION	24	J	J	50 - 57	23 - 30
37	X-RAY DIFFRACTION	25	J	J	58 - 70	31 - 43
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