7K6N
Crystal structure of PI3Kalpha selective Inhibitor 11-1575
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-20 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.711, 137.918, 144.046 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 99.620 - 2.770 |
R-factor | 0.2015 |
Rwork | 0.200 |
R-free | 0.23470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | internal |
RMSD bond length | 0.008 |
RMSD bond angle | 0.950 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 144.050 | 2.920 |
High resolution limit [Å] | 2.770 | 2.770 |
Number of reflections | 30108 | 4285 |
<I/σ(I)> | 15.5 | |
Completeness [%] | 99.9 | |
Redundancy | 6.5 | |
CC(1/2) | 0.997 | 0.752 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 286 | 8% (w/v) PEG 6000, 0.1 M CHES pH 9.75, 0.64 M sodium formate, 5 mM TCEP pH 7 |