6PYU
Human PI3Kdelta in complex with Compound 4-2 ((3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-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 | 2015-02-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 90.439, 108.587, 142.279 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 86.390 - 2.540 |
R-factor | 0.2408 |
Rwork | 0.240 |
R-free | 0.29160 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.214 |
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] | 86.390 | 2.790 |
High resolution limit [Å] | 2.540 | 2.540 |
Rmerge | 0.093 | 0.987 |
Rmeas | 0.102 | 0.110 |
Number of reflections | 46030 | 11174 |
<I/σ(I)> | 11.78 | 18.3 |
Completeness [%] | 98.1 | 98.4 |
Redundancy | 6 | 5.9 |
CC(1/2) | 0.992 | 0.985 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | not available |