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- PDB-4dmi: Crystal Structure of a Pentameric Capsid Protein Isolated from Me... -

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Basic information

Entry
Database: PDB / ID: 4dmi
TitleCrystal Structure of a Pentameric Capsid Protein Isolated from Metagenomic Phage Sequences (CASP)
ComponentsCapsid ProteinCapsid
KeywordsVIRAL PROTEIN / Capsid Protein
Function / homologyDouble Stranded RNA Binding Domain - #10 / Jelly Rolls - #1010 / Double Stranded RNA Binding Domain / Other non-globular / Special / Jelly Rolls / Sandwich / Mainly Beta
Function and homology information
Biological speciesunidentified (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.5 Å
AuthorsCraig, T.K. / Abendroth, J. / Lorimer, D. / Burgin Jr, A.B. / Segall, A. / Rohwer, F.
CitationJournal: To be Published
Title: Crystal Structure of a Pentameric Capsid Protein Isolated from Metagenomic Phage Sequences
Authors: Craig, T.K. / Abendroth, J. / Lorimer, D. / Burgin Jr, A.B. / Segall, A. / Rohwer, F.
History
DepositionFeb 7, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 29, 2012Provider: repository / Type: Initial release
Revision 1.1Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / 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_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_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_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: Capsid Protein
B: Capsid Protein
C: Capsid Protein
D: Capsid Protein
E: Capsid Protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,41212
Polymers93,1345
Non-polymers2787
Water20,6271145
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area26540 Å2
ΔGint-197 kcal/mol
Surface area31140 Å2
MethodPISA
Unit cell
Length a, b, c (Å)57.570, 147.870, 57.850
Angle α, β, γ (deg.)90.00, 112.05, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Capsid Protein / Capsid


Mass: 18626.734 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Details: Metagenomic Sample / Source: (gene. exp.) unidentified (others) / Plasmid: VCID5936 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
#2: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H6O2
#3: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1145 / 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: 2.45 Å3/Da / Density % sol: 49.81 %
Crystal growpH: 7.4
Details: 20% w/v PEG 3350, 0.2M Potassium Formate, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 100K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.1 / Wavelength: 0.9774
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 11, 2011
RadiationMonochromator: SI(220) ASYMMETRIC CUT SINGLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9774 Å / Relative weight: 1
ReflectionResolution: 1.5→43.41 Å / Num. obs: 139069 / % possible obs: 97.3 % / Observed criterion σ(I): 2 / Biso Wilson estimate: 19.9 Å2 / Rmerge(I) obs: 0.066 / Net I/σ(I): 16.53
Reflection shellResolution: 1.5→1.54 Å / Rmerge(I) obs: 0.413 / Mean I/σ(I) obs: 3.94 / % possible all: 93.1

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Phasing

PhasingMethod: molecular replacement
Phasing MR
Highest resolutionLowest resolution
Rotation2.5 Å28.58 Å
Translation2.5 Å28.58 Å

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Processing

Software
NameVersionClassificationNB
XSCALEdata scaling
PHASER2.4.0phasing
PHENIX1.7.3_928refinement
PDB_EXTRACT3.1data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.5→43.41 Å / Occupancy max: 1 / Occupancy min: 0 / SU ML: 0.17 / σ(F): 1.37 / Phase error: 16.4 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.182 6957 5 %
Rwork0.158 --
obs0.16 139061 97.5 %
all-146018 -
Solvent computationShrinkage radii: 0.86 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 39.12 Å2 / ksol: 0.34 e/Å3
Refinement stepCycle: LAST / Resolution: 1.5→43.41 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6128 0 16 1145 7289
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0076488
X-RAY DIFFRACTIONf_angle_d1.1028874
X-RAY DIFFRACTIONf_dihedral_angle_d11.242359
X-RAY DIFFRACTIONf_chiral_restr0.0751132
X-RAY DIFFRACTIONf_plane_restr0.0041173
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.5-1.51710.28442130.24334139X-RAY DIFFRACTION92
1.5171-1.53490.2592230.21354197X-RAY DIFFRACTION94
1.5349-1.55360.2392210.20914255X-RAY DIFFRACTION94
1.5536-1.57330.23132270.1924309X-RAY DIFFRACTION95
1.5733-1.5940.22622300.18664278X-RAY DIFFRACTION96
1.594-1.61580.21392370.18784362X-RAY DIFFRACTION96
1.6158-1.63890.2312190.18194335X-RAY DIFFRACTION97
1.6389-1.66340.19582350.17594368X-RAY DIFFRACTION97
1.6634-1.68940.21422320.16954409X-RAY DIFFRACTION97
1.6894-1.71710.20832280.16714339X-RAY DIFFRACTION97
1.7171-1.74670.18912320.16484439X-RAY DIFFRACTION97
1.7467-1.77840.19652280.16324357X-RAY DIFFRACTION98
1.7784-1.81260.18572320.15044406X-RAY DIFFRACTION97
1.8126-1.84960.17182340.15024438X-RAY DIFFRACTION98
1.8496-1.88990.1572330.15184381X-RAY DIFFRACTION98
1.8899-1.93380.16632290.15744452X-RAY DIFFRACTION98
1.9338-1.98220.16812320.15154428X-RAY DIFFRACTION98
1.9822-2.03580.15542350.15154416X-RAY DIFFRACTION98
2.0358-2.09570.17522320.15614415X-RAY DIFFRACTION98
2.0957-2.16330.19342350.1614448X-RAY DIFFRACTION98
2.1633-2.24060.18492380.15814482X-RAY DIFFRACTION98
2.2406-2.33030.16652360.15624425X-RAY DIFFRACTION99
2.3303-2.43640.1632350.14624468X-RAY DIFFRACTION99
2.4364-2.56480.17542380.15324478X-RAY DIFFRACTION99
2.5648-2.72550.17372320.16054506X-RAY DIFFRACTION99
2.7255-2.93590.17782440.15274495X-RAY DIFFRACTION99
2.9359-3.23130.17862340.15164502X-RAY DIFFRACTION99
3.2313-3.69860.17562340.14754488X-RAY DIFFRACTION100
3.6986-4.6590.17352400.13764545X-RAY DIFFRACTION100
4.659-43.4250.17082390.16494544X-RAY DIFFRACTION99
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)
12.2431-0.0189-2.03063.00154.30968.07780.1587-0.24940.46940.29580.1193-0.3023-0.46320.4089-0.33410.4750.0134-0.17260.2045-0.06030.45275.13536.47125.46
23.4517-0.4049-0.98551.38580.86943.2574-0.018-0.05710.21560.317-0.0640.0523-0.2737-0.00920.07170.25510.0321-0.0220.069-0.01210.2796.03436.38513.003
31.5244-0.40540.66030.6624-0.74930.97810.0616-0.11630.2551-0.11370.0494-0.0851-0.21070.0706-0.09470.1208-0.03430.02140.057-0.03140.10423.99312.2964-0.9446
40.90.0625-0.28251.01710.32660.6780.0568-0.30710.09250.0060.013-0.0911-0.02820.2258-0.06520.0499-0.0261-0.00750.1431-0.04810.086733.0499-1.60858.9403
51.3752-1.04310.21032.6948-0.19120.9720.1523-0.18750.1748-0.0905-0.1465-0.0235-0.22340.3181-0.02720.1171-0.09570.04140.01-0.09540.09230.38768.40533.0719
60.89150.1163-0.14825.4408-0.26161.8994-0.17420.0305-0.1694-0.192-0.00370.49290.0336-0.28560.07570.22370.1121-0.1268-0.0197-0.09410.5913-8.109132.7406-1.3562
71.69420.2330.3742.1963-0.30461.40530.0431-0.0944-0.07020.2958-0.04440.60330.0017-0.1591-0.01960.28130.0577-0.02330.067-0.04530.3824-2.037835.36775.9041
80.4578-1.52770.4865.3174-1.64260.5176-0.0459-0.18280.50710.42950.24990.2925-0.7381-0.3376-0.1430.24480.04960.04310.2058-0.02940.21978.14215.620321.1986
90.7572-0.0197-0.09230.39690.22111.0972-0.0007-0.1528-0.08620.0468-0.0210.05760.0886-0.15070.02530.0512-0.01240.00010.10350.01950.06833.8113-11.34316.0327
105.5865-2.0312-0.88521.64710.30681.5723-0.0943-0.45310.06310.2110.0150.2241-0.1475-0.1340.04450.81370.0955-0.05120.3475-0.08160.317416.98840.08412.026
110.16510.35590.59260.74641.25652.066-0.10130.09730.0699-0.17130.1444-0.094-0.22760.3242-0.05420.6344-0.0214-0.16510.3379-0.1710.304514.9142.7686.155
120.83730.1863-0.20453.93113.58824.9688-0.0102-0.18940.11330.48430.06560.03460.00160.0165-0.04280.29930.06250.00620.1355-0.05720.3282-0.719630.87739.7175
131.4543-0.5684-0.51610.93510.53921.11750.01650.02570.1443-0.0947-0.01870.036-0.1968-0.02480.00770.0980.0076-0.00740.03850.00980.07816.46527.3785-6.344
140.6061-0.0835-0.09051.0230.170.85160.04040.0480.0368-0.09310.0165-0.0827-0.16220.1488-0.0410.0827-0.0180.01920.0639-0.00530.059523.8577-1.1002-8.9865
151.5312-0.6053-0.09911.17190.08080.60170.08920.12720.0697-0.08-0.13120.1105-0.1735-0.03180.02810.12920.00490.00630.03280.01140.056113.62575.6663-10.1339
165.7194.38381.32997.60911.94453.062-0.17860.31560.2719-0.5610.0678-0.0473-0.47250.14010.10060.35680.0105-0.06740.12750.04610.29919.222736.0552-5.3417
173.38282.20640.24413.09081.07632.1928-0.16140.38690.4248-0.19030.09870.2751-0.46570.17860.07940.31940.0924-0.08620.0777-0.01440.34453.984838.83170.7366
180.1536-0.899-0.01795.35240.07050.00830.1077-0.02910.59580.1022-0.00990.3148-0.4185-0.0551-0.08340.21650.04160.02850.1482-0.02410.2953-2.478716.562813.5459
190.9696-0.0725-0.10790.25730.1270.7817-0.00970.0687-0.0637-0.0468-0.03270.0614-0.0066-0.11660.03790.06180.0001-0.01540.0539-0.00540.05762.0809-6.6112-3.3018
201.0726-0.33740.43591.5912-1.7181.8749-0.1599-0.3077-0.01710.37990.21350.2775-0.1334-0.2114-0.03180.43150.08260.15260.3570.02810.5245-10.328232.854115.7773
210.0759-0.25920.10841.48440.13640.3815-0.2347-0.31920.14710.58730.16760.1109-0.1201-0.05530.02810.36540.062-0.01440.1596-0.04280.25827.314430.544312.171
220.91180.0164-0.13090.66620.18650.64540.0357-0.3555-0.01720.06910.0194-0.05910.0080.0854-0.04440.0684-0.005-0.00310.1815-0.00720.035522.1992-5.058122.0216
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resseq 3:19)
2X-RAY DIFFRACTION2chain 'A' and (resseq 20:48)
3X-RAY DIFFRACTION3chain 'A' and (resseq 49:72)
4X-RAY DIFFRACTION4chain 'A' and (resseq 73:152)
5X-RAY DIFFRACTION5chain 'A' and (resseq 153:176)
6X-RAY DIFFRACTION6chain 'B' and (resseq 1:19)
7X-RAY DIFFRACTION7chain 'B' and (resseq 20:44)
8X-RAY DIFFRACTION8chain 'B' and (resseq 45:58)
9X-RAY DIFFRACTION9chain 'B' and (resseq 59:176)
10X-RAY DIFFRACTION10chain 'C' and (resseq 3:19)
11X-RAY DIFFRACTION11chain 'C' and (resseq 20:35)
12X-RAY DIFFRACTION12chain 'C' and (resseq 36:48)
13X-RAY DIFFRACTION13chain 'C' and (resseq 49:72)
14X-RAY DIFFRACTION14chain 'C' and (resseq 73:152)
15X-RAY DIFFRACTION15chain 'C' and (resseq 153:176)
16X-RAY DIFFRACTION16chain 'D' and (resseq 4:19)
17X-RAY DIFFRACTION17chain 'D' and (resseq 20:42)
18X-RAY DIFFRACTION18chain 'D' and (resseq 43:58)
19X-RAY DIFFRACTION19chain 'D' and (resseq 59:176)
20X-RAY DIFFRACTION20chain 'E' and (resseq 1:19)
21X-RAY DIFFRACTION21chain 'E' and (resseq 20:54)
22X-RAY DIFFRACTION22chain 'E' and (resseq 55:176)

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