4BDA
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 I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-17 |
| Detector | ADSC CCD |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 91.130, 91.130, 93.110 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 22.680 - 2.600 |
| R-factor | 0.183 |
| Rwork | 0.180 |
| R-free | 0.23650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wtj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.100 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.080 | 0.480 |
| Number of reflections | 14123 | |
| <I/σ(I)> | 10.6 | 2.6 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 3.5 | 3.6 |
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 |
