5NUT
Crystal structure of TNKS2 in complex with 2-[4-(propan-2-yloxy)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 | PIXEL |
Collection date | 2015-04-16 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97930 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 91.090, 98.110, 118.130 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.540 - 1.600 |
R-factor | 0.17717 |
Rwork | 0.176 |
R-free | 0.19852 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u9h |
RMSD bond length | 0.007 |
RMSD bond angle | 1.290 |
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] | 45.540 |
High resolution limit [Å] | 1.600 |
Rmerge | 0.058 |
Number of reflections | 69830 |
<I/σ(I)> | 16.15 |
Completeness [%] | 100.0 |
Redundancy | 6.67 |
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 |