4UND
HUMAN ARTD1 (PARP1) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR TALAZOPARIB
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-02-20 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 103.455, 103.455, 168.539 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.270 - 2.200 |
| R-factor | 0.22746 |
| Rwork | 0.226 |
| R-free | 0.24640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gv7 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.548 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.090 | 0.930 |
| Number of reflections | 47155 | |
| <I/σ(I)> | 23.9 | 3.1 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 14.8 | 15.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.6 | 39% PEGMME2000, 0.2M KSCN, 0.1M HEPES, pH 6.6 |
