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Yorodumi- PDB-5vbt: Crystal structure of a highly specific and potent USP7 ubiquitin ... -
+Open data
-Basic information
Entry | Database: PDB / ID: 5vbt | ||||||
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Title | Crystal structure of a highly specific and potent USP7 ubiquitin variant inhibitor | ||||||
Components | UBH04 | ||||||
Keywords | DE NOVO PROTEIN / Ubiquitin / inhibitor / Structural Genomics / Structural Genomics Consortium / SGC | ||||||
Biological species | synthetic construct (others) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.51 Å | ||||||
Authors | DONG, A. / DONG, X. / LIU, L. / GUO, Y. / LI, Y. / ZHANG, W. / WALKER, J.R. / SIDHU, S. / Bountra, C. / Arrowsmith, C.H. ...DONG, A. / DONG, X. / LIU, L. / GUO, Y. / LI, Y. / ZHANG, W. / WALKER, J.R. / SIDHU, S. / Bountra, C. / Arrowsmith, C.H. / Edwards, A.M. / TONG, Y. / Structural Genomics Consortium (SGC) | ||||||
Citation | Journal: to be published Title: Crystal structure of a highly specific and potent USP7 ubiquitin variant inhibitor Authors: DONG, X. / DONG, A. / LIU, L. / GUO, Y. / LI, Y. / ZHANG, W. / WALKER, J.R. / SIDHU, S. / Bountra, C. / Arrowsmith, C.H. / Edwards, A.M. / TONG, Y. / Structural Genomics Consortium (SGC) | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5vbt.cif.gz | 48.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5vbt.ent.gz | 33.1 KB | Display | PDB format |
PDBx/mmJSON format | 5vbt.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/vb/5vbt ftp://data.pdbj.org/pub/pdb/validation_reports/vb/5vbt | HTTPS FTP |
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-Related structure data
Related structure data | 4ap4S S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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-Components
#1: Protein | Mass: 8876.288 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Plasmid: pET28-MHL / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) #2: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.02 Å3/Da / Density % sol: 39.2 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 / Details: 1.2 M sodium citrate, 0.1 M Tris pH 8.5 |
-Data collection
Diffraction | Mean temperature: 100 K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97891 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: Dec 16, 2016 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.97891 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.5→50 Å / Num. obs: 22616 / % possible obs: 98.8 % / Redundancy: 5.3 % / Rmerge(I) obs: 0.085 / Rpim(I) all: 0.04 / Rrim(I) all: 0.094 / Χ2: 0.899 / Net I/σ(I): 5.9 / Num. measured all: 119284 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4AP4 Resolution: 1.51→50.01 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.959 / SU B: 1.455 / SU ML: 0.053 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.076 / ESU R Free: 0.077 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 46.44 Å2 / Biso mean: 18.028 Å2 / Biso min: 11.68 Å2
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Refinement step | Cycle: final / Resolution: 1.51→50.01 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.505→1.544 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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