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- PDB-4ljz: Crystal Structure Analysis of the E.coli holoenzyme -

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Basic information

Entry
Database: PDB / ID: 4ljz
TitleCrystal Structure Analysis of the E.coli holoenzyme
Components
  • (DNA-directed RNA polymerase subunit ...) x 4
  • RNA polymerase sigma factor RpoD
KeywordsTRANSFERASE / DNA directed RNA polymerase
Function / homology
Function and homology information


sigma factor antagonist complex / cytosolic DNA-directed RNA polymerase complex / regulation of DNA-templated transcription initiation / sigma factor activity / DNA-templated transcription initiation / response to heat / negative regulation of DNA-templated transcription / DNA binding / cytosol
Similarity search - Function
Helix Hairpins - #1670 / RNA Polymerase Primary Sigma Factor / RNA Polymerase Primary Sigma Factor / Rna Polymerase Beta Subunit; Chain: C,domain 2 / Rna Polymerase Beta Subunit; Chain: C,domain 2 - #10 / Rna Polymerase Beta Subunit; Chain: C, domain 4 / DNA-directed RNA polymerase, beta subunit, external 1 domain / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; domain 3 / RNA polymerase Rpb2, domain 2 / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; Domain 6 ...Helix Hairpins - #1670 / RNA Polymerase Primary Sigma Factor / RNA Polymerase Primary Sigma Factor / Rna Polymerase Beta Subunit; Chain: C,domain 2 / Rna Polymerase Beta Subunit; Chain: C,domain 2 - #10 / Rna Polymerase Beta Subunit; Chain: C, domain 4 / DNA-directed RNA polymerase, beta subunit, external 1 domain / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; domain 3 / RNA polymerase Rpb2, domain 2 / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; Domain 6 / DNA-directed RNA polymerase, subunit 2, domain 6 / RNA polymerase II, Rpb2 subunit, wall domain / RNA polymerase sigma factor 70, non-essential domain / Sigma-70, non-essential region / RNA polymerase sigma factor 70, region 1.1 / Sigma-70 factor, region 1.1 superfamily / Sigma-70 factor, region 1.1 / RNA polymerase subunit, RPB6/omega / Eukaryotic RPB6 RNA polymerase subunit / RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain / DNA-directed RNA polymerase, insert domain / RNA polymerase, RBP11-like subunit / Sigma-70 factors family signature 1. / RNA Polymerase Alpha Subunit; Chain A, domain 2 / RNA polymerase sigma factor RpoD, C-terminal / RNA polymerase sigma factor RpoD / RNA polymerase sigma-70 region 1.2 / Sigma-70 factor, region 1.2 / RNA polymerase sigma-70 region 3 / Sigma-70 region 3 / Sigma-70 factors family signature 2. / RNA polymerase sigma-70 / RNA polymerase sigma-70 region 4 / Sigma-70, region 4 / RNA polymerase sigma-70 region 2 / RNA polymerase sigma-70 like domain / Sigma-70 region 2 / RNA polymerase sigma factor, region 2 / Helix Hairpins / RNA polymerase sigma factor, region 3/4-like / Gyrase A; domain 2 / Beta Complex / Helix non-globular / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / Special / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / Arc Repressor Mutant, subunit A / Roll / Winged helix-like DNA-binding domain superfamily / Alpha-Beta Complex / Beta Barrel / 2-Layer Sandwich / Orthogonal Bundle / Mainly Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
: / : / : / : / RNA polymerase sigma factor RpoD
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
Escherichia coli BW2952 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.5871 Å
AuthorsBae, B. / Darst, S.A.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2013
Title: Phage T7 Gp2 inhibition of Escherichia coli RNA polymerase involves misappropriation of sigma 70 domain 1.1.
Authors: Bae, B. / Davis, E. / Brown, D. / Campbell, E.A. / Wigneshweraraj, S. / Darst, S.A.
History
DepositionJul 5, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 13, 2013Provider: repository / Type: Initial release
Revision 1.1Dec 4, 2013Group: Database references
Revision 1.2Dec 18, 2013Group: Database references
Revision 1.3Feb 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_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_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_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_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_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_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_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: DNA-directed RNA polymerase subunit alpha
B: DNA-directed RNA polymerase subunit alpha
C: DNA-directed RNA polymerase subunit beta
D: DNA-directed RNA polymerase subunit beta'
E: DNA-directed RNA polymerase subunit omega
F: RNA polymerase sigma factor RpoD
G: DNA-directed RNA polymerase subunit alpha
H: DNA-directed RNA polymerase subunit alpha
I: DNA-directed RNA polymerase subunit beta
J: DNA-directed RNA polymerase subunit beta'
K: DNA-directed RNA polymerase subunit omega
L: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)859,65218
Polymers859,34112
Non-polymers3106
Water00
1
A: DNA-directed RNA polymerase subunit alpha
B: DNA-directed RNA polymerase subunit alpha
C: DNA-directed RNA polymerase subunit beta
D: DNA-directed RNA polymerase subunit beta'
E: DNA-directed RNA polymerase subunit omega
F: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)429,8269
Polymers429,6716
Non-polymers1553
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area36290 Å2
ΔGint-177 kcal/mol
Surface area155680 Å2
MethodPISA
2
G: DNA-directed RNA polymerase subunit alpha
H: DNA-directed RNA polymerase subunit alpha
I: DNA-directed RNA polymerase subunit beta
J: DNA-directed RNA polymerase subunit beta'
K: DNA-directed RNA polymerase subunit omega
L: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)429,8269
Polymers429,6716
Non-polymers1553
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area35850 Å2
ΔGint-176 kcal/mol
Surface area162360 Å2
MethodPISA
Unit cell
Length a, b, c (Å)186.366, 206.740, 309.190
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain C and (resseq 3:30 or resseq 140:150 or resseq...
21(chain I and (resseq 3:30 or resseq 140:150 or resseq...
12chain C and (resseq 31:139 or resseq 456:512)
22chain I and (resseq 31:139 or resseq 456:512)
13chain C and (resseq 151:225 or resseq 340:444)
23chain I and (resseq 151:225 or resseq 340:444)
14chain C and resseq 226:339
24chain I and resseq 226:339
15chain C and resseq 714:785
25chain I and resseq 714:785
16(chain C and (resseq 833:937 or resseq 1040:1055)) or (chain F and resseq 551:612)
26(chain I and (resseq 833:937 or resseq 1040:1055)) or (chain L and resseq 551:612)
17chain C and resseq 938:1039
27chain I and resseq 938:1039
18(chain C and resseq 1296:1342) or (chain D and (resseq...
28(chain I and resseq 1296:1342) or (chain J and (resseq...
19chain F and (resseq 128:167 or resseq 212:236 or resseq 242:374)
29chain L and (resseq 128:167 or resseq 212:236 or resseq 242:374)
110chain F and resseq 445:550
210chain L and resseq 445:550
111chain A and resseq 9:231
211chain G and resseq 9:231
112chain B and resseq 9:234
212chain H and resseq 9:234

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C3 - 30
121(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C140 - 150
131(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C445 - 455
141(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C513 - 713
151(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C786 - 832
161(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C1056 - 1295
211(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I3 - 30
221(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I140 - 150
231(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I445 - 455
241(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I513 - 713
251(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I786 - 832
261(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I1056 - 1295
112chain 'C' and (resseq 31:139 or resseq 456:512)C31 - 139
122chain 'C' and (resseq 31:139 or resseq 456:512)C456 - 512
212chain 'I' and (resseq 31:139 or resseq 456:512)I31 - 139
222chain 'I' and (resseq 31:139 or resseq 456:512)I456 - 512
113chain 'C' and (resseq 151:225 or resseq 340:444)C151 - 225
123chain 'C' and (resseq 151:225 or resseq 340:444)C340 - 444
213chain 'I' and (resseq 151:225 or resseq 340:444)I151 - 225
223chain 'I' and (resseq 151:225 or resseq 340:444)I340 - 444
114chain 'C' and resseq 226:339C226 - 339
214chain 'I' and resseq 226:339I226 - 339
115chain 'C' and resseq 714:785C714 - 785
215chain 'I' and resseq 714:785I714 - 785
116(chain 'C' and (resseq 833:937 or resseq 1040:1055)) or (chain 'F' and resseq 551:612)C833 - 937
126(chain 'C' and (resseq 833:937 or resseq 1040:1055)) or (chain 'F' and resseq 551:612)C1040 - 1055
216(chain 'I' and (resseq 833:937 or resseq 1040:1055)) or (chain 'L' and resseq 551:612)I833 - 937
226(chain 'I' and (resseq 833:937 or resseq 1040:1055)) or (chain 'L' and resseq 551:612)I1040 - 1055
117chain 'C' and resseq 938:1039C938 - 1039
217chain 'I' and resseq 938:1039I938 - 1039
118(chain 'C' and resseq 1296:1342) or (chain 'D' and (resseq...C1296 - 1342
218(chain 'I' and resseq 1296:1342) or (chain 'J' and (resseq...I1296 - 1342
119chain 'F' and (resseq 128:167 or resseq 212:236 or resseq 242:374)F128 - 167
129chain 'F' and (resseq 128:167 or resseq 212:236 or resseq 242:374)F212 - 236
139chain 'F' and (resseq 128:167 or resseq 212:236 or resseq 242:374)F242 - 374
219chain 'L' and (resseq 128:167 or resseq 212:236 or resseq 242:374)L128 - 167
229chain 'L' and (resseq 128:167 or resseq 212:236 or resseq 242:374)L212 - 236
239chain 'L' and (resseq 128:167 or resseq 212:236 or resseq 242:374)L242 - 374
1110chain 'F' and resseq 445:550F445 - 550
2110chain 'L' and resseq 445:550L445 - 550
1111chain 'A' and resseq 9:231A9 - 231
2111chain 'G' and resseq 9:231G9 - 231
1112chain 'B' and resseq 9:234B9 - 234
2112chain 'H' and resseq 9:234H9 - 234

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12

NCS oper:
IDCodeMatrixVector
1given(-0.408742, -0.00556, -0.912633), (-0.041692, -0.998824, 0.024758), (-0.911697, 0.04817, 0.40803)-69.405602, -221.119003, -39.817699
2given(-0.47427, 0.03909, -0.879511), (-0.06833, -0.997635, -0.007494), (-0.877724, 0.056543, 0.475819)-65.791, -225.457001, -30.826099
3given(-0.359519, 0.079142, -0.929776), (-0.078513, -0.995429, -0.054371), (-0.929829, 0.053452, 0.364089)-55.683899, -230.020996, -44.076199
4given(-0.34784, 0.097627, -0.932457), (-0.098377, -0.992874, -0.067254), (-0.932378, 0.068338, 0.354966)-52.9058, -231.975998, -43.1283
5given(-0.406474, -0.007603, -0.913631), (-0.038281, -0.998946, 0.025344), (-0.91286, 0.045276, 0.405754)-69.547798, -220.615005, -40.465
6given(-0.442476, -0.005077, -0.896766), (0.004265, -0.999985, 0.003557), (-0.89677, -0.00225, 0.442491)-70.249802, -218.970001, -45.415699
7given(-0.407374, 0.013507, -0.913162), (-0.046727, -0.998889, 0.006071), (-0.912065, 0.045143, 0.407552)-66.342903, -222.727005, -40.538601
8given(-0.417008, 0.01043, -0.908843), (-0.032129, -0.999478, 0.003271), (-0.908335, 0.030564, 0.417126)-67.180901, -221.828995, -41.878601
9given(-0.394229, 0.036166, -0.918301), (0.047285, -0.997104, -0.059569), (-0.917795, -0.066906, 0.391377)-63.395199, -225.617996, -61.4147
10given(-0.424555, -0.012268, -0.905319), (-0.009445, -0.999794, 0.017977), (-0.905353, 0.016183, 0.424351)-71.027298, -219.962006, -43.5811
11given(-0.408943, -0.00091, -0.91256), (-0.043457, -0.998846, 0.02047), (-0.911525, 0.048028, 0.408431)-68.697998, -221.343994, -39.763802
12given(-0.411506, -0.030633, -0.910892), (-0.029289, -0.998474, 0.04681), (-0.910936, 0.045942, 0.409981)-72.679604, -219.182999, -40.092098

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Components

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DNA-directed RNA polymerase subunit ... , 4 types, 10 molecules ABGHCIDJEK

#1: Protein
DNA-directed RNA polymerase subunit alpha / RNAP subunit alpha / RNA polymerase subunit alpha / Transcriptase subunit alpha


Mass: 26459.125 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: rpoA, EcDH1_0418, ECDH1ME8569_3173 / Production host: Escherichia coli (E. coli) / References: UniProt: C9QXI7, DNA-directed RNA polymerase
#2: Protein DNA-directed RNA polymerase subunit beta / RNAP subunit beta / RNA polymerase subunit beta / Transcriptase subunit beta


Mass: 150820.875 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: rpoB, EcDH1_4008, ECDH1ME8569_3846 / Production host: Escherichia coli (E. coli) / References: UniProt: C9QV90, DNA-directed RNA polymerase
#3: Protein DNA-directed RNA polymerase subunit beta'


Mass: 155366.781 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli BW2952 (bacteria) / Strain: K12 / Gene: rpoC, BWG_3647 / Production host: Escherichia coli (E. coli) / References: UniProt: C5A0S8, DNA-directed RNA polymerase
#4: Protein DNA-directed RNA polymerase subunit omega / RNAP omega subunit / RNA polymerase omega subunit / Transcriptase subunit omega


Mass: 10249.547 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: rpoZ, EcDH1_0056, ECDH1ME8569_3534 / Production host: Escherichia coli (E. coli) / References: UniProt: C9QUL2, DNA-directed RNA polymerase

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Protein , 1 types, 2 molecules FL

#5: Protein RNA polymerase sigma factor RpoD / Sigma-70


Mass: 60315.254 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: rpoD, alt, b3067, JW3039 / Production host: Escherichia coli (E. coli) / References: UniProt: P00579

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Non-polymers , 2 types, 6 molecules

#6: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#7: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 3

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Sample preparation

CrystalDensity Matthews: 3.47 Å3/Da / Density % sol: 64.51 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / pH: 6
Details: 0.1 M MES, 0.1 M calcium acetate, 12-15% PEG 400, 5 mM dithiothreitol, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 1.075 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Jun 23, 2012
RadiationMonochromator: Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.075 Å / Relative weight: 1
ReflectionResolution: 3.5871→30 Å / Num. obs: 138966 / % possible obs: 100 % / Redundancy: 10.2 % / Rmerge(I) obs: 0.127 / Χ2: 1.242 / Net I/σ(I): 6.3
Reflection shell
Resolution (Å)Redundancy (%)Num. unique allΧ2Diffraction-ID% possible allRmerge(I) obs
3.5871-3.739.2137430.9581100
3.73-3.889.4137610.9631100
3.88-4.059.7137770.98511000.952
4.05-4.2710.1137781.02211000.583
4.27-4.5310.5138021.10211000.381
4.53-4.8810.7138401.08211000.275
4.88-5.3710.8138741.07111000.231
5.37-6.1410.9139351.0911000.186
6.14-7.7210.8140511.53211000.106
7.72-3010.2144052.5111000.042

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
PHENIX1.8_1069refinement
PDB_EXTRACT3.11data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.5871→29.884 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.7171 / SU ML: 0.58 / σ(F): 1.35 / Phase error: 33.97 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2881 6970 5.03 %random
Rwork0.2457 ---
obs0.2478 138592 99.23 %-
Solvent computationShrinkage radii: 1.1 Å / VDW probe radii: 1.3 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 316.96 Å2 / Biso mean: 99.7883 Å2 / Biso min: 10 Å2
Refinement stepCycle: LAST / Resolution: 3.5871→29.884 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms56333 0 6 0 56339
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00557200
X-RAY DIFFRACTIONf_angle_d1.18777204
X-RAY DIFFRACTIONf_chiral_restr0.0888799
X-RAY DIFFRACTIONf_plane_restr0.00610125
X-RAY DIFFRACTIONf_dihedral_angle_d18.42122064
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11C11014X-RAY DIFFRACTIONPOSITIONAL0.036
12I11014X-RAY DIFFRACTIONPOSITIONAL0.036
21C1310X-RAY DIFFRACTIONPOSITIONAL0.058
22I1310X-RAY DIFFRACTIONPOSITIONAL0.058
31C1470X-RAY DIFFRACTIONPOSITIONAL0.031
32I1470X-RAY DIFFRACTIONPOSITIONAL0.031
41C912X-RAY DIFFRACTIONPOSITIONAL0.02
42I912X-RAY DIFFRACTIONPOSITIONAL0.02
51C549X-RAY DIFFRACTIONPOSITIONAL0.039
52I549X-RAY DIFFRACTIONPOSITIONAL0.039
61C1414X-RAY DIFFRACTIONPOSITIONAL0.067
62I1414X-RAY DIFFRACTIONPOSITIONAL0.067
71C835X-RAY DIFFRACTIONPOSITIONAL0.062
72I835X-RAY DIFFRACTIONPOSITIONAL0.062
81C3954X-RAY DIFFRACTIONPOSITIONAL0.029
82I3954X-RAY DIFFRACTIONPOSITIONAL0.029
91F1626X-RAY DIFFRACTIONPOSITIONAL0.025
92L1626X-RAY DIFFRACTIONPOSITIONAL0.025
101F836X-RAY DIFFRACTIONPOSITIONAL0.068
102L836X-RAY DIFFRACTIONPOSITIONAL0.068
111A1725X-RAY DIFFRACTIONPOSITIONAL0.021
112G1725X-RAY DIFFRACTIONPOSITIONAL0.021
121B1632X-RAY DIFFRACTIONPOSITIONAL0.037
122H1632X-RAY DIFFRACTIONPOSITIONAL0.037
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
3.5871-3.62780.40061870.34043606379383
3.6278-3.67040.36192460.326943584604100
3.6704-3.7150.39072370.328443884625100
3.715-3.7620.43972370.319843694606100
3.762-3.81140.35552270.322643884615100
3.8114-3.86350.37442500.310843154565100
3.8635-3.91860.36432270.313743984625100
3.9186-3.97690.40012260.307944264652100
3.9769-4.03890.37972170.304243594576100
4.0389-4.1050.34742420.343474589100
4.105-4.17560.35772370.281643794616100
4.1756-4.25130.34282410.27543564597100
4.2513-4.33280.3152390.25843764615100
4.3328-4.4210.32032510.261943854636100
4.421-4.51680.322230.254443694592100
4.5168-4.62150.32912190.24774404462399
4.6215-4.73660.30332460.24694359460599
4.7366-4.86420.30642270.244543734600100
4.8642-5.00670.31182250.25144384663100
5.0067-5.16750.2712410.243644344675100
5.1675-5.35120.30342350.245443854620100
5.3512-5.56410.31492080.243844534661100
5.5641-5.81560.29972290.246344374666100
5.8156-6.11970.30682430.251944314674100
6.1197-6.49940.31242120.241644714683100
6.4994-6.99530.28872210.242244664687100
6.9953-7.68840.25632420.220944914733100
7.6884-8.77620.22192370.204544874724100
8.7762-10.96550.18522470.177445354782100
10.9655-29.88490.23022510.22764639489099

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