5NSX
Crystal structure of TNKS2 in complex with 2-(1H-indazol-5-yl)-3,4-dihydroquinazolin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-11-20 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.96500 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.140, 97.850, 118.450 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.220 - 1.800 |
| R-factor | 0.17445 |
| Rwork | 0.173 |
| R-free | 0.19998 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u9h |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.524 |
| 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] | 45.220 |
| High resolution limit [Å] | 1.800 |
| Rmerge | 0.059 |
| Number of reflections | 48398 |
| <I/σ(I)> | 13.38 |
| Completeness [%] | 98.1 |
| Redundancy | 4.6 |
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% PEG3350, PH 8.5 |
