4BDI
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 | 90.230, 90.230, 92.900 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.070 - 2.320 |
| R-factor | 0.1896 |
| Rwork | 0.188 |
| R-free | 0.22050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wtj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| 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] | 39.070 | 2.370 |
| High resolution limit [Å] | 2.310 | 2.310 |
| Rmerge | 0.040 | 0.580 |
| Number of reflections | 19611 | |
| <I/σ(I)> | 24.4 | 3.9 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 9.2 | 9.7 |
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 |
