3PA3
X-ray crystal structure of compound 70 bound to human CHK1 kinase domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-02-15 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54578 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.910, 65.890, 58.180 |
Unit cell angles | 90.00, 94.26, 90.00 |
Refinement procedure
Resolution | 19.000 - 1.400 |
Rwork | 0.193 |
R-free | 0.21300 |
Structure solution method | FOURIER SYNTHESIS |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.420 |
High resolution limit [Å] | 1.400 | 3.802 | 1.400 |
Rmerge | 0.050 | 0.052 | 0.306 |
Number of reflections | 60050 | ||
<I/σ(I)> | 28.1 | ||
Completeness [%] | 90.2 | 87.4 | 36.2 |
Redundancy | 2.4 | 2.7 | 1.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | hanging drop | 7.5 | 298 | 0.1 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, hanging drop, temperature 298K |