4BDJ
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-07-29 |
Detector | DECTRIS PILATUS |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 90.930, 90.930, 92.130 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.210 - 3.010 |
R-factor | 0.179 |
Rwork | 0.177 |
R-free | 0.21460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wtj |
RMSD bond length | 0.010 |
RMSD bond angle | 1.140 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.210 | 3.090 |
High resolution limit [Å] | 3.010 | 3.010 |
Rmerge | 0.060 | 0.670 |
Number of reflections | 9073 | |
<I/σ(I)> | 22.9 | 3.4 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 8.5 | 8.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 0.1 M HEPES 7.5, 0.2 M MG(NO3)2, 10% (V/V) ETHYLENE GLYCOL, 1 MM TCEP AND 8-14% (W/V) PEG 3350 |