5AL5
Crystal structure of TNKS2 in complex with 2-(4-((pyridin-4-yl)methyl) piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-05-15 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 91.510, 97.960, 118.820 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.140 - 2.050 |
R-factor | 0.17613 |
Rwork | 0.174 |
R-free | 0.22253 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u9h |
RMSD bond length | 0.012 |
RMSD bond angle | 1.458 |
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 | 2.100 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.100 | 0.700 |
Number of reflections | 33735 | |
<I/σ(I)> | 13.7 | 2.4 |
Completeness [%] | 99.7 | 99.7 |
Redundancy | 4.8 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | pH 8.5 |