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6NRJ

Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT93

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsCLSI BEAMLINE 08ID-1
Synchrotron siteCLSI
Beamline08ID-1
Temperature [K]100
Detector technologyPIXEL
Collection date2018-02-08
DetectorDECTRIS PILATUS3 S 6M
Wavelength(s)0.979
Spacegroup nameI 41 2 2
Unit cell lengths94.465, 94.465, 137.627
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution47.980 - 1.650
R-factor0.1689
Rwork0.168
R-free0.19130
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)PDBID 6BHV
RMSD bond length0.009
RMSD bond angle1.262
Data reduction softwareXDS
Data scaling softwareAimless (0.6.2)
Phasing softwarePHASER
Refinement softwareREFMAC
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]47.98047.9301.680
High resolution limit [Å]1.6508.8901.650
Rmerge0.0770.0421.738
Rmeas0.0780.0431.771
Rpim0.0150.0090.334
Total number of observations689251392
Number of reflections377382991916
<I/σ(I)>22.761.11.6
Completeness [%]100.099.699.8
Redundancy27.823.126.8
CC(1/2)1.0001.0000.749
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1EVAPORATION7.5298~20% PEG 3350, 0.2 M ammonium sulfate or sodium citrate, 100 mM Hepes pH 7.5

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