4V0I
Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-17 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 62.000, 216.430, 76.970 |
Unit cell angles | 90.00, 113.29, 90.00 |
Refinement procedure
Resolution | 44.700 - 2.540 |
R-factor | 0.266 |
Rwork | 0.234 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wxf |
RMSD bond length | 0.008 |
RMSD bond angle | 0.950 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | BUSTER (2.9.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 216.430 | 2.680 |
High resolution limit [Å] | 2.540 | 2.540 |
Rmerge | 0.070 | 0.460 |
Number of reflections | 60528 | |
<I/σ(I)> | 11.8 | 2.1 |
Completeness [%] | 99.4 | 99.5 |
Redundancy | 3.3 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 292 | PEG8000 5-10%, ETHYLENE GLYCOL 10-20%, CARBOXYLIC ACIDS 100MM, IN MES-IMIDAZOLE 100MM BUFFER PH 6.5 AT 19C |