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6BTW

Crystal Structure of the Human vaccinia-related kinase bound to a phenyl-pteridinone inhibitor

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 24-ID-E
Synchrotron siteAPS
Beamline24-ID-E
Temperature [K]100
Detector technologyCCD
Collection date2017-06-28
DetectorADSC QUANTUM 315
Wavelength(s)0.979180
Spacegroup nameP 21 21 21
Unit cell lengths92.576, 97.562, 193.284
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution19.890 - 1.900
R-factor0.18357
Rwork0.182
R-free0.21470
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3op5
RMSD bond length0.012
RMSD bond angle1.442
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0189)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]19.8901.930
High resolution limit [Å]1.9001.900
Rmerge0.1381.512
Rmeas0.1661.798
Rpim0.0920.966
Number of reflections137864
<I/σ(I)>10.71.9
Completeness [%]99.899.7
Redundancy66.2
CC(1/2)0.9960.698
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP729322% PEG3350, 0.02M Lithium Sulfate, 0.1M Buffer system SBG pH 7.0

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