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- PDB-3jxb: Crystal structure of the P22 c2 repressor protein in complex with... -

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Basic information

Entry
Database: PDB / ID: 3jxb
TitleCrystal structure of the P22 c2 repressor protein in complex with synthetic operator 9C
Components
  • 5'-D(*CP*AP*TP*TP*TP*AP*AP*GP*AP*CP*GP*TP*CP*TP*TP*AP*AP*AP*TP*A)-3'
  • 5'-D(*TP*AP*TP*TP*TP*AP*AP*GP*AP*CP*GP*TP*CP*TP*TP*AP*AP*AP*TP*G)-3'
  • Repressor protein C2
KeywordsTRANSCRIPTION REGULATOR / protein-DNA complex / DNA-binding / Repressor / Transcription / Transcription regulation
Function / homology
Function and homology information


LexA-like / Peptidase S24/S26A/S26B/S26C / Peptidase S24-like / LexA/Signal peptidase-like superfamily / Helix-turn-helix / Helix-turn-helix XRE-family like proteins / Cro/C1-type HTH domain profile. / lambda repressor-like DNA-binding domains / Cro/C1-type helix-turn-helix domain / 434 Repressor (Amino-terminal Domain) ...LexA-like / Peptidase S24/S26A/S26B/S26C / Peptidase S24-like / LexA/Signal peptidase-like superfamily / Helix-turn-helix / Helix-turn-helix XRE-family like proteins / Cro/C1-type HTH domain profile. / lambda repressor-like DNA-binding domains / Cro/C1-type helix-turn-helix domain / 434 Repressor (Amino-terminal Domain) / Lambda repressor-like, DNA-binding domain superfamily / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
DNA / DNA (> 10) / Repressor protein C2
Similarity search - Component
Biological speciesEnterobacteria phage P22 (virus)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.67 Å
AuthorsWatkins, D. / Koudelka, G.B. / Williams, L.D.
CitationJournal: J.Mol.Biol. / Year: 2010
Title: Sequence Recognition of DNA by Protein-Induced Conformational Transitions
Authors: Watkins, D. / Mohan, S. / Koudelka, G.B. / Williams, L.D.
History
DepositionSep 18, 2009Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 19, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.2Sep 6, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 5'-D(*CP*AP*TP*TP*TP*AP*AP*GP*AP*CP*GP*TP*CP*TP*TP*AP*AP*AP*TP*A)-3'
B: 5'-D(*TP*AP*TP*TP*TP*AP*AP*GP*AP*CP*GP*TP*CP*TP*TP*AP*AP*AP*TP*G)-3'
C: Repressor protein C2
D: Repressor protein C2


Theoretical massNumber of molelcules
Total (without water)27,2524
Polymers27,2524
Non-polymers00
Water5,405300
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5370 Å2
ΔGint-40.7 kcal/mol
Surface area12040 Å2
MethodPISA
Unit cell
Length a, b, c (Å)40.602, 54.319, 114.112
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
DetailsBiological unit is the same as asymmetric unit.

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Components

#1: DNA chain 5'-D(*CP*AP*TP*TP*TP*AP*AP*GP*AP*CP*GP*TP*CP*TP*TP*AP*AP*AP*TP*A)-3'


Mass: 6116.004 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: Synthetic DNA Operator 9C
#2: DNA chain 5'-D(*TP*AP*TP*TP*TP*AP*AP*GP*AP*CP*GP*TP*CP*TP*TP*AP*AP*AP*TP*G)-3'


Mass: 6147.014 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: Synthetic DNA Operator 9C
#3: Protein Repressor protein C2 /


Mass: 7494.681 Da / Num. of mol.: 2 / Fragment: N-terminal domain: UNP residues 2-68
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Enterobacteria phage P22 (virus) / Gene: C2 / Plasmid: pUC18 / Production host: Escherichia coli (E. coli) / Strain (production host): XA90 / References: UniProt: P69202
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 300 / 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: 2.31 Å3/Da / Density % sol: 46.72 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.8
Details: PEG 400, NaCl, Tris-HCl, MgCl2, LiCl, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Components of the solutions
IDNameCrystal-IDSol-ID
1PEG 40011
2NaClSodium chloride11
3Tris-HClTris11
4MgCl211
5LiCl11
6PEG 40012
7NaClSodium chloride12
8Tris-HClTris12
9MgCl212
10LiCl12

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Data collection

DiffractionMean temperature: 110 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X26C / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 4 / Detector: CCD / Date: Aug 13, 2007
RadiationProtocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.67→19.9 Å / Num. all: 29254 / Num. obs: 29254 / % possible obs: 97.26 % / Observed criterion σ(I): 0 / Redundancy: 5.8 % / Rsym value: 0.069 / Net I/σ(I): 47.1
Reflection shellResolution: 1.67→1.71 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.659 / Mean I/σ(I) obs: 2.12 / Num. unique all: 2003 / % possible all: 91.7

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Processing

Software
NameVersionClassificationNB
REFMAC5.2.0019refinement
PDB_EXTRACT3.005data extraction
HKL-2000data collection
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 2R1J
Resolution: 1.67→19.9 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.942 / Occupancy max: 1 / Occupancy min: 0.01 / SU B: 4.391 / SU ML: 0.076 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 1 / ESU R: 0.114 / ESU R Free: 0.109 / Stereochemistry target values: MAXIMUM LIKELIHOOD
RfactorNum. reflection% reflectionSelection details
Rfree0.226 1501 5.1 %RANDOM
Rwork0.196 ---
obs0.198 27753 97.26 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso max: 67.64 Å2 / Biso mean: 19.389 Å2 / Biso min: 7.51 Å2
Baniso -1Baniso -2Baniso -3
1--0.02 Å20 Å20 Å2
2---0.04 Å20 Å2
3---0.06 Å2
Refinement stepCycle: LAST / Resolution: 1.67→19.9 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1031 814 0 300 2145
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.0211993
X-RAY DIFFRACTIONr_angle_refined_deg1.6212.4942862
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.3185144
X-RAY DIFFRACTIONr_dihedral_angle_2_deg33.73823.47846
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.65515226
X-RAY DIFFRACTIONr_dihedral_angle_4_deg7.1561513
X-RAY DIFFRACTIONr_chiral_restr0.0860.2322
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.021217
X-RAY DIFFRACTIONr_nbd_refined0.2070.2842
X-RAY DIFFRACTIONr_nbtor_refined0.2990.21315
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1340.2230
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2340.241
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1090.228
X-RAY DIFFRACTIONr_mcbond_it0.6231.5706
X-RAY DIFFRACTIONr_mcangle_it0.88221089
X-RAY DIFFRACTIONr_scbond_it1.35731731
X-RAY DIFFRACTIONr_scangle_it1.9794.51767
LS refinement shellResolution: 1.67→1.713 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.352 106 -
Rwork0.276 1897 -
all-2003 -
obs--91.67 %
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)
13.1043-3.3718-1.80824.02370.2768.9367-0.02430.3897-0.2267-0.2439-0.11060.34220.5432-0.71280.13490.12250.0088-0.02260.23230.01690.07612.217-5.7382-30.8765
26.4062-3.8345-0.95953.3919-3.895618.36130.5242-0.337-0.19060.4590.05690.3456-0.7685-0.9665-0.5810.04480.13420.02180.22040.01020.0755-4.10110.8754-15.0355
33.1413-0.68580.09764.26522.2686.39650.26080.0910.3788-0.283-0.199-0.1716-0.7541-0.5414-0.06180.13730.0820.04890.04250.05590.11658.69674.1224-2.0141
43.2056-1.44961.19561.7093-1.64267.8570.0087-0.55060.50650.21170.1401-0.0759-1.2372-0.3479-0.14880.35540.0882-0.02870.2138-0.07070.19578.57499.379415.0455
51.8504-0.2215-4.2870.02650.51319.93210.0205-0.68850.29140.13230.1651-0.3183-0.86310.6466-0.18570.1768-0.0344-0.0960.1713-0.06240.207515.9533.99514.2634
62.1623-2.53351.00116.0891-1.512913.49660.0739-0.24120.2645-0.36190.04640.2132-1.1988-1.1157-0.12040.17170.1256-0.03710.1577-0.00640.16213.54297.94861.5955
74.9672-0.65352.05210.70110.17614.5572-0.0139-0.17730.01490.1199-0.00030.1167-0.2171-0.69350.01420.02860.04820.02930.18010.05080.06320.8557-3.5462-16.1261
823.52026.8712-23.431310.3483-11.692226.15940.03672.07460.3017-0.63620.2150.0792-0.1886-1.7625-0.25170.15060.0173-0.06380.5464-0.02340.112-4.1928-2.153-32.2896
93.4851-0.17031.138629.14254.22946.14150.4213-0.4369-0.3059-0.1038-0.41150.64090.6891-0.283-0.00980.1019-0.053-0.02350.04030.07490.103213.0595-14.70164.5652
105.81651.2052-0.18967.39830.77988.4488-0.019-0.29240.05370.07440.0734-0.32220.33650.4441-0.05440.02360.0423-0.0005-0.0060.04270.097820.6104-9.8386.3873
116.95630.35550.142417.321-10.252319.24640.23360.07030.43720.5285-0.7414-0.7955-0.12780.92470.50790.05340.0203-0.03990.19840.06030.182326.5534-6.859911.035
123.69143.0102-3.574211.97541.36212.03360.0828-0.43660.15250.26390.1565-1.0678-0.38490.2613-0.2393-0.0108-0.0382-0.01370.0251-0.04450.212521.95371.0557.5766
1341.8095-6.34117.169215.13155.590112.828-0.0548-0.35960.5411-0.00660.3325-0.6527-0.78980.6113-0.27760.1131-0.12360.0896-0.01620.01530.191823.41552.78730.2209
143.86680.1296-0.97914.50861.08086.06140.0771-0.26220.34730.08080.0094-0.269-0.4702-0.1238-0.08660.02950.01150.0117-0.02780.00890.089413.6096-0.80214.4767
157.41881.035-5.13931.1895-2.639515.65520.04940.20810.1853-0.11190.0415-0.1279-0.1091-0.6179-0.09090.01160.02570.0141-0.03430.04290.082912.4418-4.0908-3.2114
162.4607-0.25821.00444.0414-2.08188.68760.28450.15530.0359-0.0923-0.0828-0.1647-0.09910.5704-0.2017-0.01610.00760.01870.00590.03350.086221.2354-5.3647-5.3476
175.84554.7323-0.17987.9282-0.63916.17270.03150.0328-0.07690.14060.1163-0.2580.410.9661-0.14780.02470.0832-0.00350.13140.02460.13524.3533-11.134-2.2157
1821.58386.666313.132233.12085.34823.32220.11830.5612-0.7677-0.70030.24870.29411.42130.3747-0.36690.1340.01590.0116-0.00430.03040.063816.728-16.5586-3.3977
1917.32511.72740.29417.06085.92426.3697-0.05310.59170.6145-0.52070.1595-0.0616-0.4630.5552-0.10650.06740.00340.05630.17720.09560.094719.9961-0.944-23.3104
204.53291.04453.84233.0881-2.65817.66660.21480.4149-0.1637-0.3873-0.1341-0.34270.11330.3907-0.08060.07340.07050.06980.15190.0190.085516.8599-8.4503-26.7809
2110.2357-5.92950.527214.91312.40120.7572-0.07810.6266-0.4725-0.0779-0.0315-0.30650.95920.85170.10960.28180.08960.10680.2662-0.04240.170417.1633-13.9354-30.6602
223.1966-0.29950.07044.8525-1.67754.180.07570.2523-0.1382-0.2781-0.09660.09460.344-0.16850.02090.03820.02580.00890.07350.02510.02348.1739-9.2128-22.4968
233.6896-6.36456.165412.3791-9.083614.79730.02860.20590.00150.1060.10220.0025-0.0957-0.3551-0.1308-0.01270.0290.04280.01790.04870.051611.1139-4.7932-13.465
242.42051.0622-3.35632.82021.15857.59490.12160.066-0.1194-0.27660.0538-0.26250.2789-0.0683-0.17530.03620.04720.00710.02340.03530.060215.4594-11.083-13.6499
257.53635.7152.16338.1051.47435.42020.21340.3271-0.42790.19940.0685-0.42710.5270.4826-0.28190.08780.10130.01330.1416-0.01150.129721.0975-12.7958-17.5942
2612.567-1.288-4.909915.3988-5.240418.11880.1675-0.41640.18850.6184-0.0279-0.915-0.04211.0054-0.1396-0.03850.01180.01510.24620.02970.10224.827-4.6235-17.8656
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 5
2X-RAY DIFFRACTION2A6 - 10
3X-RAY DIFFRACTION3A11 - 15
4X-RAY DIFFRACTION4A16 - 20
5X-RAY DIFFRACTION5B21 - 24
6X-RAY DIFFRACTION6B25 - 30
7X-RAY DIFFRACTION7B31 - 36
8X-RAY DIFFRACTION8B37 - 40
9X-RAY DIFFRACTION9C3 - 8
10X-RAY DIFFRACTION10C9 - 14
11X-RAY DIFFRACTION11C15 - 19
12X-RAY DIFFRACTION12C20 - 25
13X-RAY DIFFRACTION13C26 - 30
14X-RAY DIFFRACTION14C31 - 40
15X-RAY DIFFRACTION15C41 - 48
16X-RAY DIFFRACTION16C49 - 54
17X-RAY DIFFRACTION17C55 - 63
18X-RAY DIFFRACTION18C64 - 68
19X-RAY DIFFRACTION19D4 - 9
20X-RAY DIFFRACTION20D10 - 14
21X-RAY DIFFRACTION21D15 - 19
22X-RAY DIFFRACTION22D20 - 41
23X-RAY DIFFRACTION23D42 - 48
24X-RAY DIFFRACTION24D49 - 53
25X-RAY DIFFRACTION25D54 - 62
26X-RAY DIFFRACTION26D63 - 68

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