7MLK
Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 95.15 |
Detector technology | PIXEL |
Collection date | 2015-04-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.849, 134.794, 141.950 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 97.750 - 2.910 |
R-factor | 0.2074 |
Rwork | 0.205 |
R-free | 0.24220 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4tuu |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | BUSTER |
Refinement software | BUSTER |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 141.950 | 141.950 | 2.923 |
High resolution limit [Å] | 2.910 | 13.518 | 2.913 |
Rmerge | 0.069 | 0.037 | 0.975 |
Rmeas | 0.075 | 0.042 | 1.062 |
Rpim | 0.030 | 0.017 | 0.414 |
Total number of observations | 1556 | 1758 | |
Number of reflections | 25366 | 315 | 277 |
<I/σ(I)> | 15.9 | 31.9 | 2.1 |
Completeness [%] | 99.6 | 100 | 100 |
Redundancy | 6.5 | 4.9 | 6.3 |
CC(1/2) | 0.999 | 0.998 | 0.789 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 286 | 8% (w/v) PEG 6000, 0.1 M CHES pH 9.75, 0.64 M Sodium Formate and AMP, 5 mM TCEP pH 7 |