3OT8
X-ray crystal structure of compound 17r bound to human Chk1 kinase domain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE A1 |
| Synchrotron site | CHESS |
| Beamline | A1 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2005-11-17 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.97640 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.780, 65.630, 57.640 |
| Unit cell angles | 90.00, 94.78, 90.00 |
Refinement procedure
| Resolution | 26.440 - 1.645 |
| R-factor | 0.179 |
| Rwork | 0.179 |
| R-free | 0.20200 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2brm |
| RMSD bond length | 0.441 |
| RMSD bond angle | 0.479 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | BUSTER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.440 | 1.680 |
| High resolution limit [Å] | 1.645 | 1.645 |
| Rmerge | 0.032 | 0.386 |
| Number of reflections | 38777 | |
| <I/σ(I)> | 22.2 | 2.6 |
| Completeness [%] | 96.0 | 96.2 |
| Redundancy | 2.9 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 296 | 0.1M Tris-Cl pH 7.5, 25% v/v Glycerol, 2.5% v/v DMSO, 1% v/v 1-butanol, 4 to 10% v/v PEG 3.25K, VAPOR DIFFUSION, HANGING DROP, temperature 296.K |
