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- PDB-3ol8: Poliovirus polymerase elongation complex with CTP-Mn -

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Basic information

Entry
Database: PDB / ID: 3ol8
TitlePoliovirus polymerase elongation complex with CTP-Mn
Components
  • Polymerase
  • RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
  • RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
  • RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
KeywordsTRANSFERASE/RNA / RNA-dependent RNA polymerase / elongation complex / virus / protein-RNA complex / TRANSFERASE-RNA complex
Function / homology
Function and homology information


picornain 2A / symbiont-mediated suppression of host mRNA export from nucleus / symbiont genome entry into host cell via pore formation in plasma membrane / picornain 3C / ribonucleoside triphosphate phosphatase activity / T=pseudo3 icosahedral viral capsid / host cell cytoplasmic vesicle membrane / cytoplasmic vesicle membrane / endocytosis involved in viral entry into host cell / nucleoside-triphosphate phosphatase ...picornain 2A / symbiont-mediated suppression of host mRNA export from nucleus / symbiont genome entry into host cell via pore formation in plasma membrane / picornain 3C / ribonucleoside triphosphate phosphatase activity / T=pseudo3 icosahedral viral capsid / host cell cytoplasmic vesicle membrane / cytoplasmic vesicle membrane / endocytosis involved in viral entry into host cell / nucleoside-triphosphate phosphatase / channel activity / monoatomic ion transmembrane transport / RNA helicase activity / symbiont-mediated suppression of host innate immune response / induction by virus of host autophagy / RNA-directed RNA polymerase / viral RNA genome replication / cysteine-type endopeptidase activity / RNA-dependent RNA polymerase activity / virus-mediated perturbation of host defense response / DNA-templated transcription / host cell nucleus / virion attachment to host cell / structural molecule activity / proteolysis / RNA binding / ATP binding / metal ion binding
Similarity search - Function
Mitochondrial Import Receptor Subunit Tom20; Chain A - #20 / Mitochondrial Import Receptor Subunit Tom20; Chain A / Reverse transcriptase/Diguanylate cyclase domain / Poliovirus 3A protein-like / Poliovirus 3A protein like / Picornavirus 2B protein / Poliovirus core protein 3a, soluble domain / Picornavirus 2B protein / Peptidase C3, picornavirus core protein 2A / Picornavirus core protein 2A ...Mitochondrial Import Receptor Subunit Tom20; Chain A - #20 / Mitochondrial Import Receptor Subunit Tom20; Chain A / Reverse transcriptase/Diguanylate cyclase domain / Poliovirus 3A protein-like / Poliovirus 3A protein like / Picornavirus 2B protein / Poliovirus core protein 3a, soluble domain / Picornavirus 2B protein / Peptidase C3, picornavirus core protein 2A / Picornavirus core protein 2A / Picornavirus coat protein VP4 / Picornavirus coat protein (VP4) / Peptidase C3A/C3B, picornaviral / 3C cysteine protease (picornain 3C) / Picornavirales 3C/3C-like protease domain / Picornavirales 3C/3C-like protease domain profile. / Picornavirus capsid / picornavirus capsid protein / Helicase, superfamily 3, single-stranded RNA virus / Superfamily 3 helicase of positive ssRNA viruses domain profile. / Helicase, superfamily 3, single-stranded DNA/RNA virus / RNA helicase / Picornavirus/Calicivirus coat protein / Viral coat protein subunit / RNA-directed RNA polymerase, C-terminal domain / Viral RNA-dependent RNA polymerase / Reverse transcriptase/Diguanylate cyclase domain / Alpha-Beta Plaits / RNA-directed RNA polymerase, catalytic domain / RdRp of positive ssRNA viruses catalytic domain profile. / Peptidase S1, PA clan, chymotrypsin-like fold / Peptidase S1, PA clan / DNA/RNA polymerase superfamily / Up-down Bundle / P-loop containing nucleoside triphosphate hydrolase / 2-Layer Sandwich / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
ISOPROPYL ALCOHOL / : / PYROPHOSPHATE 2- / RNA / RNA (> 10) / Genome polyprotein
Similarity search - Component
Biological speciesHuman poliovirus 1
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.75 Å
AuthorsGong, P. / Peersen, O.B.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2010
Title: Structural basis for active site closure by the poliovirus RNA-dependent RNA polymerase.
Authors: Gong, P. / Peersen, O.B.
History
DepositionAug 25, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 22, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Nov 8, 2017Group: Refinement description / Category: software / Item: _software.name
Revision 1.3Sep 6, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Polymerase
B: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
C: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
D: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
E: Polymerase
F: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
G: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
H: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
I: Polymerase
J: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
K: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
L: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
M: Polymerase
N: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
O: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
P: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)281,85445
Polymers279,54016
Non-polymers2,31429
Water8,071448
1
A: Polymerase
B: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
C: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
D: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,62914
Polymers69,8854
Non-polymers74410
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
E: Polymerase
F: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
G: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
H: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,44911
Polymers69,8854
Non-polymers5647
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
I: Polymerase
J: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
K: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
L: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,3289
Polymers69,8854
Non-polymers4435
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
M: Polymerase
N: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
O: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
P: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,44911
Polymers69,8854
Non-polymers5647
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)60.779, 60.863, 193.078
Angle α, β, γ (deg.)83.06, 83.04, 76.81
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22
13
23
14
24
15
25
16
26
17
27
18
28

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111chain A
211chain E
112chain I
212chain M
113chain B
213chain F
114chain J
214chain N
115chain C
215chain G
116chain K
216chain O
117chain D
217chain H
118chain L
218chain P

NCS ensembles :
ID
1
2
3
4
5
6
7
8

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Components

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Protein , 1 types, 4 molecules AEIM

#1: Protein
Polymerase


Mass: 53761.195 Da / Num. of mol.: 4 / Fragment: UNP RESIDUES 1749-2209 / Mutation: L446D
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human poliovirus 1 / Strain: Mahoney / Gene: 3D / Plasmid: pET26b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B3VQP5, RNA-directed RNA polymerase

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RNA chain , 3 types, 12 molecules BFJNCGKODHLP

#2: RNA chain
RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')


Mass: 8279.961 Da / Num. of mol.: 4 / Source method: obtained synthetically
Details: RNA prepared by T7 RNA polymerase transcription followed by glmS ribozyme self-cleavage
#3: RNA chain
RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')


Mass: 4869.009 Da / Num. of mol.: 4 / Source method: obtained synthetically
Details: 5' portion was generated by chemical synthesis. The 3'-tetranucleotide was added to the RNA chain by poliovirus RNA-dependent RNA polymerase
#4: RNA chain
RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')


Mass: 2974.854 Da / Num. of mol.: 4 / Source method: obtained synthetically
Details: RNA prepared T7 RNA polymerase transcription followed by glmS ribozyme self-cleavage

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Non-polymers , 6 types, 477 molecules

#5: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#6: Chemical
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mn
#7: Chemical
ChemComp-POP / PYROPHOSPHATE 2-


Mass: 175.959 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: H2O7P2
#8: Chemical
ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL


Mass: 60.095 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C3H8O / Comment: alkaloid*YM
#9: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 448 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.46 Å3/Da / Density % sol: 49.95 %
Crystal growTemperature: 283 K / Method: vapor diffusion, sitting drop
Details: 95 mM trisodium citrate, pH 5.6-5.9, 6.5-7.0% (v/v) isopropanol, 16.5-18.0% (w/v) PEG4000, 5% (v/v) glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 283K
PH range: 5.6-5.9

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 4.2.2 / Wavelength: 1 Å
DetectorType: NOIR-1 / Detector: CCD / Date: Dec 2, 2009
RadiationMonochromator: Rosenbaum-Rock Si(111) sagitally focused monochromator
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.4→47.69 Å / Num. obs: 101200 / % possible obs: 97.2 % / Redundancy: 1.98 % / Rmerge(I) obs: 0.082 / Net I/σ(I): 4.3
Reflection shellResolution: 2.4→2.49 Å / Redundancy: 1.84 % / Rmerge(I) obs: 0.691 / Mean I/σ(I) obs: 0.7 / Num. measured obs: 18115 / Num. unique obs: 9836 / Χ2: 0.72 / % possible all: 95

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Processing

Software
NameVersionClassification
Blu-Icedata collection
PHASERphasing
PHENIX(phenix.refine: 1.6.4_486)refinement
d*TREKdata reduction
d*TREKdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1RA6
Resolution: 2.75→44.159 Å / SU ML: 0.44 / Cross valid method: THROUGHOUT / σ(F): 1.98 / Phase error: 35.96 / Stereochemistry target values: Engh & Huber
Details: WHILE STRUCTURE FACTOR FILE CONTAINS DATA TO 2.40 A RESOLUTION, DATA WERE REFINED TO 2.75 A
RfactorNum. reflection% reflectionSelection details
Rfree0.2774 3401 5.07 %5% random
Rwork0.2238 ---
obs0.2266 67073 96.97 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 71.279 Å2 / ksol: 0.366 e/Å3
Displacement parametersBiso mean: 72.2483 Å2
Baniso -1Baniso -2Baniso -3
1-5.4917 Å29.1042 Å2-6.6452 Å2
2--12.337 Å20.1742 Å2
3----17.8287 Å2
Refinement stepCycle: LAST / Resolution: 2.75→44.159 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14788 2974 108 448 18318
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00918547
X-RAY DIFFRACTIONf_angle_d1.16125761
X-RAY DIFFRACTIONf_dihedral_angle_d17.4697288
X-RAY DIFFRACTIONf_chiral_restr0.0812910
X-RAY DIFFRACTIONf_plane_restr0.0062746
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A3698X-RAY DIFFRACTIONPOSITIONAL
12E3698X-RAY DIFFRACTIONPOSITIONAL0.054
21I3698X-RAY DIFFRACTIONPOSITIONAL
22M3698X-RAY DIFFRACTIONPOSITIONAL0.052
31B341X-RAY DIFFRACTIONPOSITIONAL
32F341X-RAY DIFFRACTIONPOSITIONAL0.022
41J341X-RAY DIFFRACTIONPOSITIONAL
42N341X-RAY DIFFRACTIONPOSITIONAL0.02
51C323X-RAY DIFFRACTIONPOSITIONAL
52G323X-RAY DIFFRACTIONPOSITIONAL0.022
61K323X-RAY DIFFRACTIONPOSITIONAL
62O323X-RAY DIFFRACTIONPOSITIONAL0.017
71D68X-RAY DIFFRACTIONPOSITIONAL
72H68X-RAY DIFFRACTIONPOSITIONAL0.011
81L91X-RAY DIFFRACTIONPOSITIONAL
82P91X-RAY DIFFRACTIONPOSITIONAL0.009
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.75-2.78930.48171280.43912701X-RAY DIFFRACTION97
2.7893-2.83090.45831240.42852603X-RAY DIFFRACTION97
2.8309-2.87510.44461300.38442701X-RAY DIFFRACTION97
2.8751-2.92230.43691390.35572688X-RAY DIFFRACTION97
2.9223-2.97270.41811280.35682605X-RAY DIFFRACTION97
2.9727-3.02670.40311300.31642752X-RAY DIFFRACTION98
3.0267-3.08490.38631350.29462638X-RAY DIFFRACTION98
3.0849-3.14790.33081600.27472684X-RAY DIFFRACTION98
3.1479-3.21630.33931510.26452686X-RAY DIFFRACTION98
3.2163-3.29110.29721450.23822621X-RAY DIFFRACTION98
3.2911-3.37330.33181740.2382696X-RAY DIFFRACTION98
3.3733-3.46450.34131480.24562597X-RAY DIFFRACTION98
3.4645-3.56640.34131500.22492729X-RAY DIFFRACTION98
3.5664-3.68150.27481540.19872617X-RAY DIFFRACTION98
3.6815-3.8130.24141460.18632765X-RAY DIFFRACTION98
3.813-3.96560.24791480.18052632X-RAY DIFFRACTION98
3.9656-4.14590.2321470.16812693X-RAY DIFFRACTION98
4.1459-4.36430.2021430.15372713X-RAY DIFFRACTION98
4.3643-4.63750.21290.14822672X-RAY DIFFRACTION98
4.6375-4.99510.20041400.15042693X-RAY DIFFRACTION98
4.9951-5.49690.16871430.16992703X-RAY DIFFRACTION98
5.4969-6.29040.27211340.25762634X-RAY DIFFRACTION97
6.2904-7.91780.32181450.27852539X-RAY DIFFRACTION93
7.9178-44.16440.30311300.27162310X-RAY DIFFRACTION84
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.3079-0.62130.06920.59740.18480.390.0528-0.3997-0.0870.24390.15590.0816-0.1824-0.47300.2826-0.04760.06950.49690.05490.34814.001718.3703132.0862
20.6571-0.20960.21180.75660.22430.4788-0.0659-0.04560.0362-0.2547-0.1326-0.0542-0.4155-0.008200.52930.0287-0.01150.43840.030.440834.353933.2091132.6671
30.65040.05030.44940.21760.12491.18740.06860.18890.014-0.138-0.13270.018-0.1226-0.2773-00.32510.0466-0.0420.28550.00080.338322.896619.0831100.1234
40.08540.17750.19541.37270.14710.82720.0232-0.08040.00120.0731-0.0038-0.13280.09840.153900.30420.0004-0.02110.24630.01220.299135.37365.2586124.4435
50.5233-0.09670.03110.57820.05310.2033-0.01020.26950.0865-0.0861-0.0146-0.0095-0.0549-0.0196-00.3374-0.0558-0.00180.34060.0910.31674.476666.345364.7899
60.3522-0.07130.3610.90040.45620.572-0.0499-0.03560.09570.18790.08140.1213-0.0355-0.730800.3590.00960.00130.5285-0.00970.433855.370449.933564.205
70.6972-0.05060.16410.34790.50520.878-0.1287-0.1269-0.07640.25370.1120.074-0.2337-0.040200.28840.0283-0.02230.2699-0.04340.304771.74657.851496.7525
81.4002-0.10720.03660.0731-0.1050.999-0.04280.0956-0.0462-0.04670.02190.00630.18860.215200.24150.02320.0070.3007-0.03940.30682.342342.539872.4332
90.4384-0.326-0.08310.52420.37090.32940.0842-0.0779-0.06240.1020.0155-0.02510.019-0.561500.3064-0.08130.02590.79930.07450.347135.385345.243136.8582
100.6251-0.21060.51080.6126-0.11520.5799-0.09260.0311-0.0624-0.0022-0.0238-0.082-0.3361-0.351700.46490.0172-0.02860.36040.05960.355556.11259.323837.1572
110.5765-0.75781.13840.3432-0.77732.09440.18160.14620.0297-0.2195-0.2385-0.04960.0319-0.4409-00.44020.1586-0.06940.3795-0.04630.316944.126745.25714.8365
120.1172-0.28050.86170.53680.06652.67750.2663-0.12020.0704-0.0842-0.0808-0.10060.6734-0.086800.4596-0.057-0.09720.25680.02040.29756.561131.13129.0719
130.6343-0.2007-0.18490.8938-0.36080.78150.06410.1204-0.07910.2020.0001-0.0613-0.5260.1369-00.6188-0.11260.02220.35980.03280.362494.749192.3654-30.7519
140.3143-0.0220.27451.04860.88180.758-0.1284-0.0156-0.16890.10030.114-0.1241-0.3434-0.6353-00.37780.0427-0.01020.5053-0.04110.36476.311775.4004-31.0484
150.0536-0.5201-0.20320.36720.91472.1353-0.1411-0.0705-0.0470.15850.13250.0174-0.41350.1297-00.4340.1287-0.07150.3332-0.05510.296492.754483.84981.2689
160.427-0.1031-0.11830.54770.55593.2004-0.0754-0.0801-0.1088-0.09790.2527-0.0020.02760.914400.224-0.0102-0.00060.4874-0.10760.2834103.6668.5267-22.9739
170.0263-0.00130.00430.01120.0001-0.00170.00990.22160.13640.04-0.10070.2049-0.05030.211900.63220.1445-0.11770.9624-0.07180.637816.972334.0482126.0189
180.23070.50220.53740.31570.60840.3974-0.256-0.1161-0.0285-0.38250.08080.07260.08980.129900.4277-0.01890.04650.36090.07920.40634.752229.3276111.5088
19-0.0002-0.0069-0.00250.013-0.0083-0.0012-0.0855-0.28270.3130.29520.0454-0.45640.18120.3281-00.85540.2915-0.09990.7168-0.01210.657758.501467.050170.859
200.71940.45480.83610.42960.49850.5030.0692-0.39280.0431-0.0757-0.09540.08560.0353-0.0302-00.2155-0.01280.03240.48630.08230.369759.061148.639585.3743
210.0075-0.01-0.00320.01360.00180.0016-0.34270.18830.5855-0.1414-0.12920.6792-0.1113-0.161901.3190.4765-0.07320.80580.08450.782538.735260.361430.5194
220.34930.64171.19820.93551.62772.3553-0.278-0.0805-0.1174-0.58850.00190.0733-0.60180.248700.7038-0.0341-0.01280.54970.08870.386356.34855.191116.072
230.0022-0.00630.00240.0201-0.0056-0.0002-0.2082-0.22320.5530.02390.041-0.1414-0.54880.1137-00.95840.6098-0.08791.0498-0.08940.582779.225792.5529-24.414
240.84870.38681.40960.37390.85881.7162-0.1567-0.5060.02920.0567-0.0613-0.06820.1035-0.820400.4409-0.01950.02740.79360.02360.359680.312774.2032-9.9607
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain A and (resid 1:25 or resid 39:65 or resid 153:180 or resid 269:284)
2X-RAY DIFFRACTION2chain A and resid 102:152
3X-RAY DIFFRACTION3chain A and (resid 26:38 or resid 369:461)
4X-RAY DIFFRACTION4chain A and (resid 66:101 or resid 181:268 or resid 285:368)
5X-RAY DIFFRACTION5chain E and (resid 1:25 or resid 39:65 or resid 153:180 or resid 269:284)
6X-RAY DIFFRACTION6chain E and resid 102:152
7X-RAY DIFFRACTION7chain E and (resid 26:38 or resid 369:461)
8X-RAY DIFFRACTION8chain E and (resid 66:101 or resid 181:268 or resid 285:368)
9X-RAY DIFFRACTION9chain I and (resid 1:25 or resid 39:65 or resid 153:180 or resid 269:284)
10X-RAY DIFFRACTION10chain I and resid 102:152
11X-RAY DIFFRACTION11chain I and (resid 26:38 or resid 369:461)
12X-RAY DIFFRACTION12chain I and (resid 66:101 or resid 181:268 or resid 285:368)
13X-RAY DIFFRACTION13chain M and (resid 1:25 or resid 39:65 or resid 153:180 or resid 269:284)
14X-RAY DIFFRACTION14chain M and resid 102:152
15X-RAY DIFFRACTION15chain M and (resid 26:38 or resid 369:461)
16X-RAY DIFFRACTION16chain M and (resid 66:101 or resid 181:268 or resid 285:368)
17X-RAY DIFFRACTION17(chain B and resid 595:599) or (chain D and resid 1:4)
18X-RAY DIFFRACTION18(chain B and resid 600:613) or (chain C and resid 688:702)
19X-RAY DIFFRACTION19(chain F and resid 595:599) or (chain H and resid 1:4)
20X-RAY DIFFRACTION20(chain F and resid 600:613) or (chain G and resid 688:702)
21X-RAY DIFFRACTION21(chain J and resid 596:599) or (chain L and resid 1:3)
22X-RAY DIFFRACTION22(chain J and resid 600:613) or (chain K and resid 688:702)
23X-RAY DIFFRACTION23(chain N and resid 596:599) or (chain P and resid 1:3)
24X-RAY DIFFRACTION24(chain N and resid 600:613) or (chain O and resid 688:702)

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