2C3K
Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-04-20 |
Detector | MARRESEARCH |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.057, 65.891, 54.584 |
Unit cell angles | 90.00, 102.01, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.600 |
R-factor | 0.202 |
Rwork | 0.198 |
R-free | 0.28000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ia8 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.645 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.1.09) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.670 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.090 | 0.390 |
Number of reflections | 9736 | |
<I/σ(I)> | 12.7 | 2.6 |
Completeness [%] | 96.7 | 87.1 |
Redundancy | 4 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | pH 7.50 |