4RV6
Human ARTD1 (PARP1) catalytic domain in complex with inhibitor Rucaparib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-03 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 2 1 |
| Unit cell lengths | 93.631, 85.099, 101.945 |
| Unit cell angles | 90.00, 100.97, 90.00 |
Refinement procedure
| Resolution | 37.940 - 3.190 |
| R-factor | 0.1827 |
| Rwork | 0.181 |
| R-free | 0.21230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gv7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| 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] | 47.950 | 3.830 |
| High resolution limit [Å] | 3.190 | 3.190 |
| Rmerge | 0.193 | 0.924 |
| Number of reflections | 26435 | |
| <I/σ(I)> | 7.9 | 1.5 |
| Completeness [%] | 99.2 | 98.8 |
| Redundancy | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 277 | 27% PEG3350, 0.2 M Ammonium Sulfate, 0.1 M Bis-Tris, 1mM Rucaparib, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
