5AKW
Crystal structure of TNKS2 in complex with 2-(4-chlorophenyl)-1,2,3,4- tetrahydroquinazolin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-07-02 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 90.910, 98.310, 119.250 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.730 - 2.070 |
| R-factor | 0.17782 |
| Rwork | 0.176 |
| R-free | 0.21150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u9h |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.441 |
| 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 | 2.120 |
| High resolution limit [Å] | 2.070 | 2.070 |
| Rmerge | 0.170 | 1.000 |
| Number of reflections | 32852 | |
| <I/σ(I)> | 9.5 | 2.28 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 6.75 | 6.99 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | pH 8.5 |
