2YIT
Structural analysis of checkpoint kinase 2 in complex with PV1162, a novel inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-27 |
| Detector | MARRESEARCH MX-300 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 91.208, 91.208, 93.465 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.200 |
| R-factor | 0.19636 |
| Rwork | 0.195 |
| R-free | 0.22579 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2w0j |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.318 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0104) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.070 | 0.550 |
| Number of reflections | 23346 | |
| <I/σ(I)> | 35.1 | 3.7 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 6.9 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.6 | 0.1M HEPES PH 7.8, 0.2M MAGNESIUM NITRATE, 14%W/V PEG3350, 16%V/V ETHYLENE GLYCOL |
