3OT8
X-ray crystal structure of compound 17r bound to human Chk1 kinase domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE A1 |
Synchrotron site | CHESS |
Beamline | A1 |
Temperature [K] | 200 |
Detector technology | CCD |
Collection date | 2005-11-17 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.97640 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.780, 65.630, 57.640 |
Unit cell angles | 90.00, 94.78, 90.00 |
Refinement procedure
Resolution | 26.440 - 1.645 |
R-factor | 0.179 |
Rwork | 0.179 |
R-free | 0.20200 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2brm |
RMSD bond length | 0.441 |
RMSD bond angle | 0.479 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | BUSTER |
Refinement software | BUSTER |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.440 | 1.680 |
High resolution limit [Å] | 1.645 | 1.645 |
Rmerge | 0.032 | 0.386 |
Number of reflections | 38777 | |
<I/σ(I)> | 22.2 | 2.6 |
Completeness [%] | 96.0 | 96.2 |
Redundancy | 2.9 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 296 | 0.1M Tris-Cl pH 7.5, 25% v/v Glycerol, 2.5% v/v DMSO, 1% v/v 1-butanol, 4 to 10% v/v PEG 3.25K, VAPOR DIFFUSION, HANGING DROP, temperature 296.K |