7BK3
Crystal structure of CHK1-10pt-mutant complex with compound 45
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-04-15 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.910, 66.130, 55.000 |
| Unit cell angles | 90.00, 99.65, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.000 |
| R-factor | 0.1732 |
| Rwork | 0.171 |
| R-free | 0.22450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5oop |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.583 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.020 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.049 | 0.492 |
| Number of reflections | 24153 | 3874 |
| <I/σ(I)> | 15.9 | 2.2 |
| Completeness [%] | 97.3 | 96.8 |
| Redundancy | 2.8 | 2.7 |
| CC(1/2) | 0.999 | 0.846 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol |
