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 |