6PYS
Human PI3Kalpha in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-07-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.440, 133.914, 141.719 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 97.330 - 2.190 |
R-factor | 0.2248 |
Rwork | 0.224 |
R-free | 0.25910 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.007 |
RMSD bond angle | 1.052 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 97.330 | 2.440 |
High resolution limit [Å] | 2.190 | 2.190 |
Rmerge | 0.054 | 0.594 |
Rmeas | 0.061 | 0.042 |
Number of reflections | 57664 | 15711 |
<I/σ(I)> | 16.58 | 3.32 |
Completeness [%] | 99.2 | 99 |
Redundancy | 4.7 | 4.7 |
CC(1/2) | 0.998 | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | not available |