7AAD
Crystal structure of the catalytic domain of human PARP1 in complex with olaparib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.981, 91.555, 162.133 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 81.070 - 2.210 |
| R-factor | 0.225 |
| Rwork | 0.223 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 81.070 | 81.066 | 2.332 |
| High resolution limit [Å] | 2.210 | 6.942 | 2.212 |
| Rmerge | 0.185 | 0.057 | 1.363 |
| Rmeas | 0.195 | 0.060 | 1.439 |
| Rpim | 0.061 | 0.019 | 0.457 |
| Total number of observations | 12562 | 12587 | |
| Number of reflections | 26338 | 1317 | 1318 |
| <I/σ(I)> | 9.1 | 26.1 | 1.5 |
| Completeness [%] | 89.8 | 99.8 | 79 |
| Redundancy | 9.9 | 9.5 | 9.6 |
| CC(1/2) | 0.996 | 0.999 | 0.809 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 2.5 M ammonium sulfate, 0.1 M Tris pH 8.5 |
