3OT3
X-ray crystal structure of compound 22k bound to human Chk1 kinase domain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-BM |
| Synchrotron site | APS |
| Beamline | 17-BM |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2006-06-15 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.830, 65.780, 57.720 |
| Unit cell angles | 90.00, 94.41, 90.00 |
Refinement procedure
| Resolution | 57.000 - 1.440 |
| R-factor | 0.185 |
| Rwork | 0.185 |
| R-free | 0.20200 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2brm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.910 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | BUSTER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.500 | 1.480 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Rmerge | 0.054 | 0.433 |
| Number of reflections | 53853 | |
| <I/σ(I)> | 19.5 | 2.4 |
| Completeness [%] | 90.5 | 90.1 |
| Redundancy | 2.9 | 2.8 |
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 296K |
