5NWB
Crystal structure of TNKS2 in complex with 2-{4-[(2-hydroxyethyl)(methyl)amino]phenyl}-3,4-dihydroquinazolin-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 | 2014-09-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.953723 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 90.950, 98.270, 119.220 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.470 - 1.600 |
| R-factor | 0.18098 |
| Rwork | 0.180 |
| R-free | 0.20512 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u9h |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.434 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 45.470 |
| High resolution limit [Å] | 1.600 |
| Rmerge | 0.080 |
| Number of reflections | 70135 |
| <I/σ(I)> | 11.57 |
| Completeness [%] | 99.5 |
| Redundancy | 5.2 |
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, 24/26 % PEG3350 |
