6PYR
Human PI3Kdelta 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 | 2014-06-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 90.471, 108.078, 142.346 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 86.080 - 2.210 |
R-factor | 0.2216 |
Rwork | 0.221 |
R-free | 0.25910 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 1.058 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 86.080 | 2.460 |
High resolution limit [Å] | 2.210 | 2.210 |
Rmerge | 0.040 | 0.598 |
Rmeas | 0.045 | 0.042 |
Number of reflections | 70018 | 19050 |
<I/σ(I)> | 19.31 | 2.67 |
Completeness [%] | 99.3 | 99.7 |
Redundancy | 4.7 | 4.7 |
CC(1/2) | 0.999 | 0.994 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 12-14% PEG6000, 100 mM MES/NaOH, pH 5.75, 5 mM DTT |