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Basic information

Entry
Database: PDB / ID: 4gop
TitleStructure and Conformational Change of a Replication Protein A Heterotrimer Bound to ssDNA
Components
  • (Putative uncharacterized protein) x 3
  • DNA (25-MER)
KeywordsDNA BINDING PROTEIN/DNA / OB fold / ssDNA binding / DNA BINDING PROTEIN-DNA complex
Function / homologyNucleic acid-binding proteins / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / Beta Barrel / Mainly Beta / DNA / DNA (> 10) / : / : / :
Function and homology information
Biological speciesUstilago maydis (fungus)
synthetic (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.1 Å
AuthorsPavletich, N.P. / Jie, F.
CitationJournal: Genes Dev. / Year: 2012
Title: Structure and conformational change of a replication protein A heterotrimer bound to ssDNA.
Authors: Fan, J. / Pavletich, N.P.
History
DepositionAug 20, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 28, 2012Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Putative uncharacterized protein
B: Putative uncharacterized protein
C: Putative uncharacterized protein
X: Putative uncharacterized protein
Y: Putative uncharacterized protein
Z: Putative uncharacterized protein
K: DNA (25-MER)
L: DNA (25-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)174,03210
Polymers173,9018
Non-polymers1312
Water0
1
A: Putative uncharacterized protein
B: Putative uncharacterized protein
C: Putative uncharacterized protein
K: DNA (25-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)87,0165
Polymers86,9514
Non-polymers651
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10600 Å2
ΔGint-80 kcal/mol
Surface area34780 Å2
MethodPISA
2
X: Putative uncharacterized protein
Y: Putative uncharacterized protein
Z: Putative uncharacterized protein
L: DNA (25-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)87,0165
Polymers86,9514
Non-polymers651
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10290 Å2
ΔGint-79 kcal/mol
Surface area34090 Å2
MethodPISA
Unit cell
Length a, b, c (Å)184.100, 93.800, 120.500
Angle α, β, γ (deg.)90.000, 110.900, 90.000
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21X
12A
22X
13B
23Y
14B
24Y
15C
25Z
16C
26Z
17C
27Z
18C
28Z
19C
29Z
110C
210Z

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1112A3 - 67
2112X3 - 67
1212A74 - 79
2212X74 - 79
1122A92 - 112
2122X92 - 112
1132B46 - 60
2132Y46 - 60
1232B69 - 112
2232Y69 - 112
1142B153 - 175
2142Y153 - 175
1152C182 - 208
2152Z182 - 208
1252C219 - 297
2252Z219 - 297
1162C298 - 327
2162Z298 - 327
1262C341 - 431
2262Z341 - 431
1172C441 - 447
2172Z441 - 447
1182C448 - 486
2182Z448 - 486
1282C523 - 586
2282Z523 - 586
1382C596 - 606
2382Z596 - 606
1192C487 - 522
2192Z487 - 522
1292C701
2292Z701
11102C607 - 623
21102Z607 - 623

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

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Components

#1: Protein Putative uncharacterized protein


Mass: 12175.576 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Ustilago maydis (fungus) / Strain: 521 / FGSC 9021 / Gene: UM04165.1 / Cell line (production host): Hi5 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: Q4P6U8
#2: Protein Putative uncharacterized protein


Mass: 15248.052 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Ustilago maydis (fungus) / Strain: 521 / FGSC 9021 / Gene: UM02579.1 / Cell line (production host): Hi5 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: Q4PBD4
#3: Protein Putative uncharacterized protein


Mass: 49837.660 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Ustilago maydis (fungus) / Strain: 521 / FGSC 9021 / Gene: UM05156.1 / Cell line (production host): Hi5 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: Q4P407
#4: DNA chain DNA (25-MER)


Mass: 9689.213 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic (others)
#5: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / 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: 1

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Sample preparation

CrystalDensity Matthews: 2.79 Å3/Da / Density % sol: 55.99 %

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Data collection

Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 1.04022 Å
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.04022 Å / Relative weight: 1
ReflectionResolution: 3.1→35 Å / Num. all: 35186 / Num. obs: 32477 / % possible obs: 92.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.7 % / Rmerge(I) obs: 0.103 / Χ2: 1.294 / Net I/σ(I): 7.7
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allΧ2Diffraction-ID% possible all
3.1-3.212.70.51233111.12194.5
3.21-3.342.70.36833091.152194.8
3.34-3.492.70.26332751.231193.8
3.49-3.672.70.1932871.233193.3
3.67-3.92.70.14332451.238193.2
3.9-4.212.70.09932411.237192.5
4.21-4.632.70.07432351.358192.2
4.63-5.32.80.06732111.304191
5.3-6.662.80.07232251.428190.6
6.66-352.80.04331381.637186.9

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
REFMAC5.6.0117refinement
PDB_EXTRACT3.11data extraction
ADSCQuantumdata collection
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.1→20 Å / Cor.coef. Fo:Fc: 0.885 / Cor.coef. Fo:Fc free: 0.831 / Occupancy max: 1 / Occupancy min: 1 / SU B: 64.323 / SU ML: 0.5 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.6 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: U VALUES : RESIDUAL ONLY
RfactorNum. reflection% reflectionSelection details
Rfree0.286 1513 5 %RANDOM
Rwork0.2418 ---
all0.2441 35186 --
obs0.2441 30014 85.54 %-
Solvent computationIon probe radii: 1 Å / Shrinkage radii: 0.72 Å / VDW probe radii: 1 Å / Solvent model: MASK
Displacement parametersBiso max: 219.4 Å2 / Biso mean: 88.629 Å2 / Biso min: 16.77 Å2
Baniso -1Baniso -2Baniso -3
1-2.06 Å20 Å22.38 Å2
2---6.78 Å20 Å2
3---6.42 Å2
Refinement stepCycle: LAST / Resolution: 3.1→20 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10448 900 2 0 11350
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.01911623
X-RAY DIFFRACTIONr_angle_refined_deg1.3631.89315908
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.89551314
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.35724.44536
X-RAY DIFFRACTIONr_dihedral_angle_3_deg21.178151826
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.8091580
X-RAY DIFFRACTIONr_chiral_restr0.090.21745
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0218566
Refine LS restraints NCS

Dom-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Ens-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
1A68TIGHT POSITIONAL0.030.05
1A245MEDIUM POSITIONAL0.040.5
1A284TIGHT THERMAL3.0499
1A245MEDIUM THERMAL4.0899
2A77MEDIUM POSITIONAL0.040.5
2A84TIGHT THERMAL1.8999
2A77MEDIUM THERMAL4.6199
3B224MEDIUM POSITIONAL0.040.5
3B236TIGHT THERMAL3.1499
3B224MEDIUM THERMAL3.9199
4B103MEDIUM POSITIONAL0.040.5
4B92TIGHT THERMAL2.5399
4B103MEDIUM THERMAL4.5599
5C437MEDIUM POSITIONAL0.040.5
5C424TIGHT THERMAL2.7899
5C437MEDIUM THERMAL3.999
6C465MEDIUM POSITIONAL0.030.5
6C484TIGHT THERMAL10.5999
6C465MEDIUM THERMAL12.5499
7C6MEDIUM POSITIONAL0.030.5
7C28TIGHT THERMAL32.7399
7C6MEDIUM THERMAL31.0499
8C455MEDIUM POSITIONAL0.040.5
8C456TIGHT THERMAL3.999
8C455MEDIUM THERMAL599
9C152MEDIUM POSITIONAL0.510.5
9C144TIGHT THERMAL12.8299
9C152MEDIUM THERMAL12.5199
10C63MEDIUM POSITIONAL0.040.5
10C68TIGHT THERMAL3.4199
10C63MEDIUM THERMAL4.9199
LS refinement shellResolution: 3.1→3.179 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.368 87 -
Rwork0.311 1715 -
all-1802 -
obs--71.88 %
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)
15.79173.6208-0.21094.129-0.9684.8858-0.2247-0.28250.18540.1953-0.1868-0.6321-0.25490.47820.41150.10950.0204-0.12860.07610.01230.314210.2423.913-44.754
26.48891.66-0.00396.46120.29523.6580.1233-0.50590.5420.7524-0.10850.7435-0.596-0.7114-0.01480.24860.11010.06780.2212-0.00010.136-12.12224.934-35.552
35.75430.34940.01049.598-1.81745.2516-0.1621-0.0251-0.2874-0.04230.45360.59120.1148-0.7418-0.29150.0981-0.0420.0310.11820.03560.1468-1.283-16.418-54.857
47.0432-0.3967-2.39813.19961.30793.2238-0.1142-0.32710.05150.1295-0.19420.6694-0.0922-0.27950.30830.60110.2181-0.10480.7758-0.0790.34944.368-21.381-28.08
51.77991.5706-0.30724.61320.87556.18150.1809-0.7865-0.06071.0456-0.29150.3910.0908-0.37910.11060.45310.0402-0.0380.5320.06450.2165-11.6838.843-17.089
60.98781.3722-3.48232.0931-5.405114.46810.2996-0.4058-0.23760.6237-0.0769-0.151-1.1446-0.248-0.22271.25920.0074-0.25231.81520.54171.0218-11.76811.8479.493
77.0644-2.4226-0.43016.41291.03273.6648-0.09680.3752-0.232-0.2312-0.24-0.43960.03450.38120.33690.02010.00170.05020.08290.02630.14569.3827.481-66.664
83.8315-1.5845-0.27426.19941.47232.89150.00760.3578-0.4018-0.5192-0.13880.64810.3515-0.48230.13110.1621-0.078-0.01640.1708-0.00940.1307-12.8217.261-73.704
94.73960.08280.13477.6453-1.80858.5261-0.0798-0.14180.25940.32340.36930.5598-0.0841-0.9116-0.28950.090.03660.00410.10970.02980.1573-1.32347.77-55.701
104.6791.02150.05993.50280.17553.7934-0.11610.6696-0.1361-0.2690.27470.43630.0546-0.3753-0.15870.5161-0.096-0.04390.5980.10420.31221.49852.955-80.992
110.6535-0.7539-0.85584.4891-0.92714.6340.07560.616-0.0678-0.9268-0.22640.79850.0067-0.60760.15080.4332-0.0785-0.12470.76070.08670.3515-15.14222.138-91.956
1218.13020.16982.50067.18911.523714.90580.20910.87390.7684-0.909-0.6325-0.37620.4517-0.00840.42341.07320.0145-0.13361.212-0.07040.2299-19.03218.504-118.621
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 112
2X-RAY DIFFRACTION2B46 - 175
3X-RAY DIFFRACTION2K21 - 25
4X-RAY DIFFRACTION3C182 - 297
5X-RAY DIFFRACTION3K1 - 4
6X-RAY DIFFRACTION4C298 - 447
7X-RAY DIFFRACTION4K5 - 9
8X-RAY DIFFRACTION5C448 - 487
9X-RAY DIFFRACTION5C522 - 623
10X-RAY DIFFRACTION5K10 - 20
11X-RAY DIFFRACTION6C488 - 521
12X-RAY DIFFRACTION6C701
13X-RAY DIFFRACTION7X1 - 112
14X-RAY DIFFRACTION8Y46 - 175
15X-RAY DIFFRACTION8L21
16X-RAY DIFFRACTION9Z182 - 297
17X-RAY DIFFRACTION9L1 - 4
18X-RAY DIFFRACTION10Z298 - 422
19X-RAY DIFFRACTION10L5 - 9
20X-RAY DIFFRACTION11Z448 - 487
21X-RAY DIFFRACTION11Z522 - 623
22X-RAY DIFFRACTION11L13 - 18
23X-RAY DIFFRACTION12Z488 - 521
24X-RAY DIFFRACTION12Z701

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