5V7W
Crystal structure of human PARP14 bound to 2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 277 |
Detector technology | CCD |
Collection date | 2014-04-26 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.2398 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 83.049, 144.907, 83.428 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.450 - 2.650 |
R-factor | 0.20678 |
Rwork | 0.204 |
R-free | 0.26595 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.958 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 72.450 |
High resolution limit [Å] | 2.600 |
Number of reflections | 14247 |
<I/σ(I)> | 9.8 |
Completeness [%] | 99.9 |
Redundancy | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 298 | 20% PEG3350, 0.2M Sodium-malonate, pH 7.2-7.8 |