5OWS
Crystal structure of TNKS2 in complex with 2-[4-(4-methyl-2-oxoimidazolidin-4-yl)phenyl]-3,4-dihydroquinazolin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-09-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.87260 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.560, 98.390, 118.440 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.380 - 1.800 |
| R-factor | 0.16834 |
| Rwork | 0.167 |
| R-free | 0.19398 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u9h |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.435 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 1.800 |
| Number of reflections | 49798 |
| <I/σ(I)> | 14.31 |
| Completeness [%] | 100.0 |
| Redundancy | 7.52 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2 M LISO4, 0.1 M TRIS HCL, 22% PEG3350 |
