5AL4
Crystal structure of TNKS2 in complex with 2-(4-methylpiperazin-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 | 91.220, 97.780, 118.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.060 - 1.900 |
| R-factor | 0.16854 |
| Rwork | 0.167 |
| R-free | 0.19779 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u9h |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.537 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.080 | 0.800 |
| Number of reflections | 41813 | |
| <I/σ(I)> | 17.45 | 2.37 |
| Completeness [%] | 99.5 | 99 |
| Redundancy | 6.6 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | pH 8.5 |
