6GHK
Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527
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 | CCD |
| Collection date | 2015-05-28 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.550, 68.564, 91.813 |
| Unit cell angles | 90.00, 110.95, 90.00 |
Refinement procedure
| Resolution | 48.850 - 2.280 |
| R-factor | 0.189 |
| Rwork | 0.187 |
| R-free | 0.22650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gv7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.130 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.850 | 2.420 |
| High resolution limit [Å] | 2.280 | 2.280 |
| Rmerge | 0.166 | 0.838 |
| Number of reflections | 39741 | 6334 |
| <I/σ(I)> | 11.1 | |
| Completeness [%] | 99.6 | 98.4 |
| Redundancy | 6.9 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 22.5% PEG 3350, 0.18M ammonium sulfate, 0.09M Bis-Tris |
