4JIK
X-RAY Crystal structure of compound 22a (R)-2-(4-chlorophenyl)-8-(piperidin-3-ylamino)imidazo[1,2-c]pyrimidine-5-carboxamide bound to human chk1 kinase domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.110, 65.900, 54.760 |
Unit cell angles | 90.00, 102.74, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.900 |
R-factor | 0.211 |
Rwork | 0.211 |
R-free | 0.23700 |
Structure solution method | FOURIER SYNTHESIS |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | BUSTER |
Refinement software | BUSTER |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.930 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.370 | |
Number of reflections | 23586 | |
<I/σ(I)> | 20.7 | 3.1 |
Completeness [%] | 95.0 | 85.2 |
Redundancy | 2.9 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, 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 to 12% PEG 3.25K 2.5 mM TCEP-Cl 10 mM Na2-Dithionite, VAPOR DIFFUSION, HANGING DROP, temperature 298K |