2C3J
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 | 2003-11-20 |
Detector | MARRESEARCH |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.039, 65.853, 54.582 |
Unit cell angles | 90.00, 102.53, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.100 |
R-factor | 0.186 |
Rwork | 0.182 |
R-free | 0.26200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ia8 |
RMSD bond length | 0.022 |
RMSD bond angle | 2.100 |
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 | 2.150 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.080 | 0.450 |
Number of reflections | 19586 | |
<I/σ(I)> | 14.7 | 2.4 |
Completeness [%] | 98.1 | 99.8 |
Redundancy | 4 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | pH 7.50 |