5XGJ
Crystal structure of PI3K complex with an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | CMOS |
Collection date | 2016-04-22 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 69.877, 136.368, 149.028 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.970 |
R-factor | 0.23341 |
Rwork | 0.231 |
R-free | 0.27917 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.960 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.090 |
High resolution limit [Å] | 2.970 | 2.980 |
Rmerge | 0.157 | |
Number of reflections | 29684 | 2879 |
<I/σ(I)> | 10.64 | 2.25 |
Completeness [%] | 99.0 | 98.2 |
Redundancy | 6 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 0.15M Lithium sulfate, 0.1M Tris-HCl pH 8.5, 28%(W/V) PEG2000MME |