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- PDB-4hqb: Crystal structure of DdrB from Deinococcus radiodurans bound to ssDNA -

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Basic information

Entry
Database: PDB / ID: 4hqb
TitleCrystal structure of DdrB from Deinococcus radiodurans bound to ssDNA
Components
  • 5'-D(*TP*TP*TP*T)-3'
  • 5'-D(P*TP*TP*TP*TP*T)-3'
  • Single-stranded DNA-binding protein DdrB
KeywordsDNA BINDING PROTEIN/DNA / DNA annealing / DNA BINDING PROTEIN-DNA complex
Function / homologySingle-stranded DNA binding protein DdrB-like / DdrB-like protein / cellular response to desiccation / double-strand break repair via single-strand annealing / cellular response to gamma radiation / single-stranded DNA binding / DNA repair / DNA / Single-stranded DNA-binding protein DdrB
Function and homology information
Biological speciesDeinococcus radiodurans (radioresistant)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.301 Å
AuthorsSugiman-Marangos, S.N. / Junop, M.S.
CitationJournal: Nucleic Acids Res. / Year: 2013
Title: Crystal structure of the DdrB/ssDNA complex from Deinococcus radiodurans reveals a DNA binding surface involving higher-order oligomeric states.
Authors: Sugiman-Marangos, S.N. / Peel, J.K. / Weiss, Y.M. / Ghirlando, R. / Junop, M.S.
History
DepositionOct 25, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 4, 2013Provider: repository / Type: Initial release
Revision 1.1Sep 11, 2013Group: Database references
Revision 1.2Dec 4, 2013Group: Database references
Revision 1.3Nov 15, 2017Group: Refinement description / Category: software / Item: _software.name
Revision 1.4Sep 20, 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_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Single-stranded DNA-binding protein DdrB
B: Single-stranded DNA-binding protein DdrB
C: Single-stranded DNA-binding protein DdrB
D: Single-stranded DNA-binding protein DdrB
E: Single-stranded DNA-binding protein DdrB
M: 5'-D(*TP*TP*TP*T)-3'
N: 5'-D(P*TP*TP*TP*TP*T)-3'


Theoretical massNumber of molelcules
Total (without water)87,2487
Polymers87,2487
Non-polymers00
Water3,585199
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Single-stranded DNA-binding protein DdrB
B: Single-stranded DNA-binding protein DdrB
C: Single-stranded DNA-binding protein DdrB
D: Single-stranded DNA-binding protein DdrB
E: Single-stranded DNA-binding protein DdrB
M: 5'-D(*TP*TP*TP*T)-3'
N: 5'-D(P*TP*TP*TP*TP*T)-3'

A: Single-stranded DNA-binding protein DdrB
B: Single-stranded DNA-binding protein DdrB
C: Single-stranded DNA-binding protein DdrB
D: Single-stranded DNA-binding protein DdrB
E: Single-stranded DNA-binding protein DdrB
M: 5'-D(*TP*TP*TP*T)-3'
N: 5'-D(P*TP*TP*TP*TP*T)-3'


Theoretical massNumber of molelcules
Total (without water)174,49614
Polymers174,49614
Non-polymers00
Water25214
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_554-y,x-y,z-1/31
Unit cell
Length a, b, c (Å)110.700, 110.700, 58.776
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number145
Space group name H-MP32

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Components

#1: Protein
Single-stranded DNA-binding protein DdrB / DNA damage response protein B


Mass: 16920.033 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Deinococcus radiodurans (radioresistant)
Gene: ddrB, ddrB (DR0070), DR_0070 / Plasmid: pET151/D-Topo / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9RY80
#2: DNA chain 5'-D(*TP*TP*TP*T)-3'


Mass: 1171.814 Da / Num. of mol.: 1 / Source method: obtained synthetically
#3: DNA chain 5'-D(P*TP*TP*TP*TP*T)-3'


Mass: 1476.007 Da / Num. of mol.: 1 / Source method: obtained synthetically
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 199 / 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: 2.38 Å3/Da / Density % sol: 48.39 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.6
Details: 50 mM MES, pH 5.6, 300 mM potassium chloride, 10 mM magnesium chloride, 5% PEG8000, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X29A / Wavelength: 1.1 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 17, 2012 / Details: mirrors
RadiationMonochromator: Rosenbaum-Rock double crystal sagittal focusing Si(111)
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1 Å / Relative weight: 1
ReflectionResolution: 2.3→50 Å / Num. all: 35736 / Num. obs: 35736 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.7 % / Biso Wilson estimate: 52.34 Å2 / Rmerge(I) obs: 0.068 / Net I/σ(I): 17.4
Reflection shellResolution: 2.3→2.34 Å / Redundancy: 5.6 % / Rmerge(I) obs: 0.726 / Mean I/σ(I) obs: 2.3 / Num. unique all: 1844 / % possible all: 100

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Processing

Software
NameVersionClassification
CBASSdata collection
PHENIXmodel building
PHENIX(phenix.refine: 1.8.1_1168)refinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4EXW
Resolution: 2.301→40.295 Å / SU ML: 0.31 / σ(F): 1.96 / Phase error: 27.92 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.246 1798 5.03 %RANDOM
Rwork0.1904 ---
obs0.1931 35711 99.84 %-
all-35736 --
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 61.3 Å2
Refinement stepCycle: LAST / Resolution: 2.301→40.295 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4703 160 0 199 5062
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0084982
X-RAY DIFFRACTIONf_angle_d1.076787
X-RAY DIFFRACTIONf_dihedral_angle_d16.1121728
X-RAY DIFFRACTIONf_chiral_restr0.07736
X-RAY DIFFRACTIONf_plane_restr0.005857
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.301-2.36320.34371400.25512656X-RAY DIFFRACTION100
2.3632-2.43280.28681370.24272560X-RAY DIFFRACTION100
2.4328-2.51130.30241290.24082653X-RAY DIFFRACTION100
2.5113-2.6010.31371410.23172586X-RAY DIFFRACTION100
2.601-2.70510.31241460.23752608X-RAY DIFFRACTION100
2.7051-2.82820.25491550.22832631X-RAY DIFFRACTION100
2.8282-2.97730.29561370.21572602X-RAY DIFFRACTION100
2.9773-3.16370.28861510.21422582X-RAY DIFFRACTION100
3.1637-3.40790.24891520.19942598X-RAY DIFFRACTION100
3.4079-3.75060.26241250.17812629X-RAY DIFFRACTION100
3.7506-4.29280.21071380.16582588X-RAY DIFFRACTION100
4.2928-5.40640.20611240.15272640X-RAY DIFFRACTION100
5.4064-40.30130.22031230.1912580X-RAY DIFFRACTION98
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)
18.342-1.40253.54947.342-2.38648.07320.0957-0.1620.08410.8238-0.21510.0861-0.36080.480.10730.54740.00220.13510.2786-0.08560.302511.019729.415525.0324
25.3839-2.05190.19425.8131-1.28960.920.08340.0678-0.12390.078-0.12850.30210.1066-0.15860.04940.3571-0.05230.03250.2881-0.02840.25448.047515.176322.1788
39.3525-3.27180.65237.56042.20544.14280.10140.1521-0.421-0.0511-0.43230.562-0.062-0.58270.30920.2743-0.05010.05090.28990.05070.17971.50197.195817.4315
41.903-0.06882.28851.8164-2.16476.81190.02180.17560.0327-0.0060.0008-0.0653-0.14210.1283-0.03250.26630.03410.02590.2653-0.02040.40526.673310.407314.143
54.85826.86263.95952.08484.97386.7978-0.1959-0.46940.43160.16410.059-0.215-0.50650.17370.21530.4188-0.0229-0.00580.36450.00920.568423.057628.350320.1841
67.3197-1.3607-0.39595.06080.89625.86230.0144-0.0232-0.2696-0.1568-0.2229-1.1271-0.00790.75920.13830.2985-0.01890.07380.38190.09830.57932.118219.014914.6823
73.69472.8177-0.14814.7068-4.52457.40170.34380.5313-0.3433-0.195-0.2917-0.55670.29970.23260.01910.36430.0944-0.00920.3698-0.07270.459926.67484.870614.8116
83.6825-4.1971-2.17559.861-0.62773.17370.37640.0974-0.7781-0.9553-0.3662-0.6430.28040.69960.01490.42460.05620.0250.6379-0.01820.564729.16425.47125.8414
93.57491.83631.67375.3867-3.18934.6518-0.61190.634-0.4278-0.66880.0179-0.2851-0.15990.75050.59320.55310.03640.13240.5958-0.06620.431232.48317.93861.2843
102.72612.3441-1.06183.5147-4.00046.95440.2460.99610.9218-1.43910.24141.134-0.21180.0969-0.63240.7145-0.01090.0280.70290.07510.64318.196711.9396-1.9762
114.3781.4398-0.13664.78330.26586.0333-0.39290.7279-0.217-0.59560.131-1.3039-0.73531.0970.23840.4075-0.05110.16990.53040.02750.729137.51215.63278.1537
127.4008-2.06631.28743.54944.54648.26810.2667-0.54880.80280.2128-0.0891-0.353-0.08470.3262-0.18090.3506-0.06490.05830.44010.05360.610428.460534.628311.0034
135.3540.69870.93673.5994-1.72595.6418-0.14440.55391.2797-0.0966-0.3307-0.7109-0.89860.84350.45030.4995-0.0954-0.00680.53860.15830.997432.886141.3510.2334
148.2097-0.15581.56016.5509-3.31972.04190.67120.11620.2468-0.8087-0.3607-0.16190.3126-0.1263-0.21080.47580.06720.15990.43340.09270.512727.613733.98320.0783
150.00570.137-0.13980.9251-1.03191.07340.49110.41111.0236-1.01430.4112-0.9-0.72380.4484-0.09131.15920.01520.80040.60870.68771.128933.055743.4308-8.9195
163.6623-0.4489-2.26371.79050.42064.25850.20071.28380.675-0.56580.1216-0.4955-0.72120.9372-0.25050.1775-0.1490.69870.84170.47080.984739.258137.4983-3.6212
171.91250.09460.15510.41250.2598.55590.04860.3002-0.2431-0.67920.0706-0.58910.97950.95030.05410.76150.14470.42770.76470.26030.882335.348228.8239-6.0111
183.46592.3642-3.28041.8276-1.97493.6102-0.02810.49180.3392-0.51760.23020.3710.48630.0315-0.07870.92760.12790.35320.79440.23480.813434.33333.0018-14.9478
192.7162-2.56522.2579.28080.08512.58060.6676-0.21410.01251.1276-0.59332.54422.3983-2.0218-0.14051.098-0.1580.15780.9374-0.0081.172223.854323.1491-10.1941
205.14342.71331.74345.68364.29797.3440.29630.53411.4865-0.8124-0.76340.3086-0.75040.60750.50350.9346-0.03220.35760.62230.32770.995234.578843.3789-7.5408
216.0712-5.5268-4.90646.54716.98439.2469-0.35260.1023-0.0560.6676-0.4368-0.0380.7620.21950.75450.5732-0.11140.16540.41450.0450.744320.401244.50897.743
226.5699-5.0632-3.2154.89193.63272.9181-0.4138-0.3611-0.53162.4282-1.23361.8730.7922-1.12791.4750.8043-0.22870.25450.6859-0.12910.728320.060446.477613.1424
235.0161-0.9053-3.0242.2816-2.01468.3080.4959-0.02071.01970.72290.1830.5363-1.5276-0.2096-0.70210.7833-0.06720.15670.44240.04590.993416.485954.66037.5304
244.59925.47553.73848.61291.01698.1132-0.2068-0.5399-1.0248-0.3131-0.19840.54370.2746-0.63440.29110.36420.04160.09540.3622-0.0560.789112.998543.2848-0.3612
252.8874-2.7828-0.94732.86082.04226.43480.17671.35650.6167-0.3807-0.4321.4626-0.9794-1.39580.22680.49820.12010.11490.74360.16251.39412.629252.5403-3.2025
266.17291.5526-1.45913.10232.37383.13620.07390.4940.5868-0.3395-0.31210.9868-1.1487-0.57640.25010.56960.06230.03140.49330.02471.09079.903755.9476-3.5316
276.8489-4.02395.60168.6103-2.79836.1999-0.15921.53780.9253-0.89530.11530.0023-0.05450.556-0.00940.5981-0.1440.02390.5980.18580.942916.110854.7453-13.2536
286.7566-3.3746-1.73364.11271.82569.9023-0.13280.66-0.0644-0.3743-0.4430.07220.1461-0.76730.58150.6558-0.0638-0.1560.47760.07630.89411.782147.9117-11.6945
292.05930.7007-2.69751.0502-3.05739.2841-0.59420.117-0.3899-1.2104-0.1961.90490.9886-1.27380.80190.4747-0.1778-0.06420.63240.01981.4217.75644.873-10.5682
305.9941.8641-1.2740.5955-0.96658.63840.744-0.63961.07520.9324-0.772.121-0.9268-1.06430.11660.59790.10420.4320.69460.21081.77783.138157.82651.3252
315.4276-4.80795.55035.2346-4.88355.5658-0.5719-0.60250.4540.50980.28760.522-0.92291.11150.22990.5721-0.07670.06320.5182-0.1050.60589.883340.12518.8876
326.1489-0.67730.91552.67562.61183.04950.2502-0.170.30780.1295-0.07940.07050.38340.0357-0.11210.5443-0.04740.13020.27580.05920.72149.362244.125415.2594
337.1621-0.64941.43452.06921.76442.1715-0.3264-0.57590.75591.08770.14760.1006-0.6972-0.60190.2170.73830.0260.25240.3962-0.05120.76710.881844.139920.9723
347.26975.75833.94694.53213.24332.37470.00970.1463-0.6349-0.25740.477-1.7789-0.0943-0.2286-0.52320.39580.0360.13370.32420.030.66411.193635.98419.1979
359.58576.8191.63348.70590.20776.51060.3314-0.39680.57450.464-0.1610.3563-0.3621-0.6708-0.18550.38140.08030.13940.3289-0.00420.4523-10.522436.257215.376
364.2596-5.1726.04676.8845-6.32069.7603-0.4820.09221.4190.29770.38931.6532-1.066-1.10470.06440.54150.14470.11910.53360.12671.3143-16.24547.04046.7897
379.19835.9005-1.21924.3733-0.87321.9598-0.00250.56191.63960.01030.27630.9205-0.367-0.2134-0.29280.39930.07760.08880.32670.11270.677-10.536239.32754.2317
385.6588-5.4307-6.71765.5327.07119.12340.09110.34930.1845-0.0368-0.5730.8381-0.0467-0.46070.40220.3354-0.03030.02840.3995-0.0080.5304-19.53517.15376.7766
395.631.8438-1.076.76170.54912.3057-0.37170.4104-0.2052-0.0120.1274-0.20491.1219-0.08290.3140.35150.04610.14260.3192-0.00340.4924-11.481731.86588.5255
408.6928-0.75695.01552.0375-1.28039.5708-0.9134-0.6777-0.13831.49990.4633-0.2090.813-0.60120.39830.82940.15020.08480.5268-0.02810.5182-9.966139.117423.158
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 34 )
2X-RAY DIFFRACTION2chain 'A' and (resid 35 through 63 )
3X-RAY DIFFRACTION3chain 'A' and (resid 64 through 99 )
4X-RAY DIFFRACTION4chain 'A' and (resid 100 through 143 )
5X-RAY DIFFRACTION5chain 'B' and (resid 1 through 20 )
6X-RAY DIFFRACTION6chain 'B' and (resid 21 through 62 )
7X-RAY DIFFRACTION7chain 'B' and (resid 63 through 79 )
8X-RAY DIFFRACTION8chain 'B' and (resid 80 through 87 )
9X-RAY DIFFRACTION9chain 'B' and (resid 88 through 106 )
10X-RAY DIFFRACTION10chain 'B' and (resid 107 through 124 )
11X-RAY DIFFRACTION11chain 'B' and (resid 125 through 143 )
12X-RAY DIFFRACTION12chain 'C' and (resid 1 through 12 )
13X-RAY DIFFRACTION13chain 'C' and (resid 13 through 34 )
14X-RAY DIFFRACTION14chain 'C' and (resid 35 through 45 )
15X-RAY DIFFRACTION15chain 'C' and (resid 46 through 52 )
16X-RAY DIFFRACTION16chain 'C' and (resid 53 through 74 )
17X-RAY DIFFRACTION17chain 'C' and (resid 75 through 85 )
18X-RAY DIFFRACTION18chain 'C' and (resid 86 through 106 )
19X-RAY DIFFRACTION19chain 'C' and (resid 107 through 124 )
20X-RAY DIFFRACTION20chain 'C' and (resid 125 through 143 )
21X-RAY DIFFRACTION21chain 'D' and (resid 1 through 12 )
22X-RAY DIFFRACTION22chain 'D' and (resid 13 through 20 )
23X-RAY DIFFRACTION23chain 'D' and (resid 21 through 34 )
24X-RAY DIFFRACTION24chain 'D' and (resid 35 through 45 )
25X-RAY DIFFRACTION25chain 'D' and (resid 46 through 52 )
26X-RAY DIFFRACTION26chain 'D' and (resid 53 through 61 )
27X-RAY DIFFRACTION27chain 'D' and (resid 62 through 77 )
28X-RAY DIFFRACTION28chain 'D' and (resid 78 through 104 )
29X-RAY DIFFRACTION29chain 'D' and (resid 105 through 131 )
30X-RAY DIFFRACTION30chain 'D' and (resid 132 through 143 )
31X-RAY DIFFRACTION31chain 'E' and (resid 0 through 7 )
32X-RAY DIFFRACTION32chain 'E' and (resid 8 through 20 )
33X-RAY DIFFRACTION33chain 'E' and (resid 21 through 34 )
34X-RAY DIFFRACTION34chain 'E' and (resid 35 through 45 )
35X-RAY DIFFRACTION35chain 'E' and (resid 46 through 62 )
36X-RAY DIFFRACTION36chain 'E' and (resid 63 through 72 )
37X-RAY DIFFRACTION37chain 'E' and (resid 73 through 87 )
38X-RAY DIFFRACTION38chain 'E' and (resid 88 through 99 )
39X-RAY DIFFRACTION39chain 'E' and (resid 100 through 137 )
40X-RAY DIFFRACTION40chain 'E' and (resid 138 through 144 )

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  • The word "yorodu" (or yorozu) is an old Japanese word meaning "ten thousand". "mi" (miru) is to see.

Related info.:EMDB / PDB / SASBDB / Comparison of 3 databanks / Yorodumi Search / Aug 31, 2016. New EM Navigator & Yorodumi / Yorodumi Papers / Jmol/JSmol / Function and homology information / Changes in new EM Navigator and Yorodumi

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