5AL2
Crystal structure of TNKS2 in complex with 2-(4-(propan-2-yl)phenyl)- 1H,2H,3H,4H-pyrido(2,3-d)pyrimidin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-07-02 |
| Detector | ADSC CCD |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 92.910, 96.820, 116.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.270 - 1.900 |
| R-factor | 0.18671 |
| Rwork | 0.185 |
| R-free | 0.21856 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u9h |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.469 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.110 | 0.930 |
| Number of reflections | 41578 | |
| <I/σ(I)> | 12.1 | 1.78 |
| Completeness [%] | 99.7 | 99.8 |
| Redundancy | 5.5 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | PH 8.5 |
