6Q6Y
PI3K delta in complex with N(2chloro5phenylpyridin3yl)benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-09-08 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.97625 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 141.690, 64.210, 116.370 |
Unit cell angles | 90.00, 102.62, 90.00 |
Refinement procedure
Resolution | 69.130 - 2.030 |
R-factor | 0.175 |
Rwork | 0.174 |
R-free | 0.20900 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.020 |
Data reduction software | XDS |
Data scaling software | autoPROC (1.1.7) |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 69.132 | 2.178 |
High resolution limit [Å] | 2.030 | 2.030 |
Rmerge | 0.047 | 0.864 |
Number of reflections | 51363 | 2551 |
<I/σ(I)> | 14.3 | 1.3 |
Completeness [%] | 78.0 | 20.9 |
Redundancy | 3.3 | 3.1 |
CC(1/2) | 0.999 | 0.448 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | Morpheus condition: 0.1 M buffer system 1 pH 6.5, 0.1 M carboxylic acids, 30% ethylene glycol/PEG 8000 |