4HYH
X-RAY Crystal structure of compound 39 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] | 100 |
| Detector technology | CCD |
| Collection date | 2007-02-15 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.54180 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.970, 65.960, 54.420 |
| Unit cell angles | 90.00, 102.39, 90.00 |
Refinement procedure
| Resolution | 24.000 - 1.700 |
| R-factor | 0.204 |
| Rwork | 0.203 |
| R-free | 0.22600 |
| Structure solution method | FOURIER SYNTHESIS |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | BUSTER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.057 | 0.449 |
| Number of reflections | 33958 | |
| <I/σ(I)> | 20.2 | 3.5 |
| Completeness [%] | 99.3 | 100 |
| Redundancy | 5 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | 0.1 M Tris-Cl pH 7.5 1% v/v n-butanol 2.5% v/v DMSO 25% v/v Glycerol 6 to 12% PEG 3.25K 2.5 mM TCEP-Cl 10 mM Na2-Dithionite, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
