2XM9
Structure of a small molecule inhibitor with the kinase domain of Chk2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-10-30 |
| Detector | ADSC CCD |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 91.360, 91.360, 92.950 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.070 - 2.500 |
| R-factor | 0.189 |
| Rwork | 0.186 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cn5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.071 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE: 1.5_2)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.000 | 2.640 |
| High resolution limit [Å] | 2.320 | 2.500 |
| Rmerge | 0.070 | 0.520 |
| Number of reflections | 15926 | |
| <I/σ(I)> | 7.23 | 1.45 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.35 | 5.43 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.1 M HEPES PH 7.5, 0.2 M MAGNESIUM NITRATE, 8-16% (W/V) PEG 3350 |
