4BDK
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-07-19 |
| Detector | Bruker Platinum 135 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 91.010, 91.010, 92.840 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.500 - 3.300 |
| R-factor | 0.1711 |
| Rwork | 0.168 |
| R-free | 0.23290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wtj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.190 |
| Data reduction software | PROTEUM2 |
| Data scaling software | PROTEUM2 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.500 | 3.400 |
| High resolution limit [Å] | 3.300 | 3.300 |
| Rmerge | 0.110 | 0.290 |
| Number of reflections | 6975 | |
| <I/σ(I)> | 8.7 | 3.4 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 8.3 | 7.1 |
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 |
