4HYI
X-RAY Crystal structure of compound 40 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 | 2006-09 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.54180 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.910, 65.940, 57.910 |
| Unit cell angles | 90.00, 94.14, 90.00 |
Refinement procedure
| Resolution | 17.000 - 1.399 |
| R-factor | 0.183 |
| Rwork | 0.182 |
| R-free | 0.20200 |
| Structure solution method | FOURIER SYNTHESIS |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 17.000 | 1.420 |
| High resolution limit [Å] | 1.399 | 1.400 |
| Rmerge | 0.044 | 0.454 |
| Number of reflections | 63592 | |
| <I/σ(I)> | 26.4 | 2.5 |
| Completeness [%] | 95.8 | 94.6 |
| Redundancy | 3.2 | 3.1 |
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 |
