5AL5
Crystal structure of TNKS2 in complex with 2-(4-((pyridin-4-yl)methyl) piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-05-15 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.510, 97.960, 118.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.140 - 2.050 |
| R-factor | 0.17613 |
| Rwork | 0.174 |
| R-free | 0.22253 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u9h |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.458 |
| 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 | 2.100 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.100 | 0.700 |
| Number of reflections | 33735 | |
| <I/σ(I)> | 13.7 | 2.4 |
| Completeness [%] | 99.7 | 99.7 |
| Redundancy | 4.8 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | pH 8.5 |
