3PA5
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] | 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 | 44.840, 65.850, 58.250 |
Unit cell angles | 90.00, 94.68, 90.00 |
Refinement procedure
Resolution | 19.000 - 1.700 |
Rwork | 0.185 |
R-free | 0.20400 |
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 | 1.730 |
High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
Rmerge | 0.075 | 0.063 | 0.439 |
Rmeas | 0.075 | ||
Total number of observations | 120752 | ||
Number of reflections | 37091 | ||
<I/σ(I)> | 17.8 | ||
Completeness [%] | 99.8 | 98.6 | 99.9 |
Redundancy | 3.3 | 3.2 | 2.9 |
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 |