5AL3
Crystal structure of TNKS2 in complex with 2-(2,4-dichlorophenyl)-1- methyl-1H,2H,3H,4H-pyrido(2,3-d)pyrimidin-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 | 90.620, 98.570, 118.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.810 - 1.750 |
R-factor | 0.16045 |
Rwork | 0.159 |
R-free | 0.19309 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u9h |
RMSD bond length | 0.011 |
RMSD bond angle | 1.466 |
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 | 1.800 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.070 | 0.990 |
Number of reflections | 53428 | |
<I/σ(I)> | 18 | 2.34 |
Completeness [%] | 99.2 | 98.7 |
Redundancy | 6.7 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | pH 8.5 |