7AAC
Crystal structure of the catalytic domain of human PARP1 in complex with veliparib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.215, 91.629, 162.029 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.800 - 1.593 |
| R-factor | 0.212 |
| Rwork | 0.210 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 81.015 | 81.015 | 1.725 |
| High resolution limit [Å] | 1.590 | 5.034 | 1.593 |
| Rmerge | 0.122 | 0.051 | 0.799 |
| Rmeas | 0.133 | 0.056 | 0.905 |
| Rpim | 0.052 | 0.023 | 0.418 |
| Total number of observations | 19337 | 14287 | |
| Number of reflections | 66837 | 3342 | 3343 |
| <I/σ(I)> | 10.8 | 27.2 | 1.6 |
| Completeness [%] | 92.7 | 99.8 | 73.8 |
| Redundancy | 6.3 | 5.8 | 4.3 |
| CC(1/2) | 0.998 | 0.999 | 0.657 |
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 |
