4UXB
Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor PJ34
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-10-29 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | F 2 2 2 |
| Unit cell lengths | 105.242, 166.423, 182.945 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.610 - 3.220 |
| R-factor | 0.2376 |
| Rwork | 0.236 |
| R-free | 0.27290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB 4L6S |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.400 | 3.390 |
| High resolution limit [Å] | 3.220 | 3.220 |
| Rmerge | 0.220 | 0.920 |
| Number of reflections | 12743 | |
| <I/σ(I)> | 2.9 | 0.8 |
| Completeness [%] | 96.8 | 98.2 |
| Redundancy | 3.7 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | 25% PEG3350 0.2M AMMONIUM SULFATE, 0.1M BIS-TRIS PH 5.5, 1MM PJ34 |
