5DLS
Identification of Novel, in vivo Active Chk1 Inhibitors Utilizing Structure Guided Drug Design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2008-12-03 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.032, 65.713, 58.392 |
| Unit cell angles | 90.00, 95.14, 90.00 |
Refinement procedure
| Resolution | 28.600 - 2.150 |
| R-factor | 0.16802 |
| Rwork | 0.165 |
| R-free | 0.22163 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ia8 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.898 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.600 | 2.230 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.068 | 0.551 |
| Number of reflections | 17876 | |
| <I/σ(I)> | 5.5 | 4.7 |
| Completeness [%] | 96.4 | 84 |
| Redundancy | 2.5 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 292 | 10-15% PEG8K, 0.1 M Hepes pH 7.5, and 15% (v/v) 2-propanol. |
