3U9N
X-ray crystal structure of compound 1 bound to human CHK1 kinase domain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 200 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-01 |
| Detector | RIGAKU RAXIS HTC |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.160, 65.680, 54.780 |
| Unit cell angles | 90.00, 102.63, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.850 |
| R-factor | 0.197 |
| Rwork | 0.196 |
| R-free | 0.22900 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.699 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | TNT |
| Refinement software | TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.070 | 0.300 |
| Number of reflections | 24314 | |
| <I/σ(I)> | 11 | 2.4 |
| Completeness [%] | 90.6 | 87.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | .1 M Tris-Cl pH 7.5, 1% v/v n-butanol, 2.5% v/v DMSO, 25% v/v Glycerol, 6-12% PEG 3.25K, 2.5 mM TCEP-Cl, 10 mM Na2-Dithionite, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
