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4V0I

Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID14-4
Synchrotron siteESRF
BeamlineID14-4
Temperature [K]100
Detector technologyCCD
Collection date2011-02-17
DetectorADSC QUANTUM 315r
Spacegroup nameP 1 21 1
Unit cell lengths62.000, 216.430, 76.970
Unit cell angles90.00, 113.29, 90.00
Refinement procedure
Resolution44.700 - 2.540
R-factor0.266
Rwork0.234
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2wxf
RMSD bond length0.008
RMSD bond angle0.950
Data reduction softwareXDS
Data scaling softwareSCALA
Phasing softwareMOLREP
Refinement softwareBUSTER (2.9.7)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]216.4302.680
High resolution limit [Å]2.5402.540
Rmerge0.0700.460
Number of reflections60528
<I/σ(I)>11.82.1
Completeness [%]99.499.5
Redundancy3.33
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
16.5292PEG8000 5-10%, ETHYLENE GLYCOL 10-20%, CARBOXYLIC ACIDS 100MM, IN MES-IMIDAZOLE 100MM BUFFER PH 6.5 AT 19C

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