2YCQ
Crystal structure of checkpoint kinase 2 in complex with inhibitor PV1115
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-06-09 |
| Detector | MARRESEARCH |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 91.039, 91.039, 93.320 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.050 |
| R-factor | 0.2111 |
| Rwork | 0.209 |
| R-free | 0.24729 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cn5 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.324 |
| 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 | 2.100 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.060 | 0.400 |
| Number of reflections | 26596 | |
| <I/σ(I)> | 28.3 | 2.6 |
| Completeness [%] | 93.2 | 95.9 |
| Redundancy | 3.1 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.8 | 0.1M HEPES PH 7.8, 0.1M MAGNESIUM NITRATE, 14% W/V PEG 3350, 16% V/V ETHYLENE GLYCOL |
