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2X8D

Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSRS BEAMLINE PX9.6
Synchrotron siteSRS
BeamlinePX9.6
Temperature [K]100
Detector technologyCCD
Collection date2001-12-05
DetectorADSC CCD
Spacegroup nameP 1 21 1
Unit cell lengths45.000, 66.236, 58.473
Unit cell angles90.00, 94.59, 90.00
Refinement procedure
Resolution37.300 - 1.900
R-factor0.1616
Rwork0.160
R-free0.19176
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1ia8
RMSD bond length0.011
RMSD bond angle1.298
Data reduction softwareMOSFLM
Data scaling softwareSCALA
Phasing softwareAMoRE
Refinement softwareREFMAC (5.5.0102)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]37.3002.000
High resolution limit [Å]1.9001.900
Rmerge0.1000.240
Number of reflections25219
<I/σ(I)>8.83
Completeness [%]93.864.6
Redundancy2.51.9
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6.8HANGING DROP. 3UL PLUS 3UL PROTEIN: 7 MG/ML, 25MM TRIS PH7.5, 500MM NACL, 5% GLYCEROL. 5MM DTT WELL: 15-17% (W/V) PEG8000, 250MM AMMONIUM SULPHATE, 2% (V/V) GLYCEROL AND 100 MM SODIUM CACODYLATE PH 6.8

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