2XM8
Co-crystal structure of a small molecule inhibitor bound to 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 | 2006-12-10 |
| Detector | ADSC CCD |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 90.110, 90.110, 91.070 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.627 - 3.400 |
| R-factor | 0.2655 |
| Rwork | 0.263 |
| R-free | 0.32280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cn5 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.516 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.330 | 3.580 |
| High resolution limit [Å] | 3.000 | 3.400 |
| Rmerge | 0.080 | 0.500 |
| Number of reflections | 6154 | |
| <I/σ(I)> | 7.09 | 1.53 |
| Completeness [%] | 99.7 | 99.9 |
| Redundancy | 7.42 | 7.69 |
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 |
