7KK5
Structure of the catalytic domain of PARP1 in complex with niraparib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 98 |
| Detector technology | PIXEL |
| Collection date | 2019-08-14 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 104.010, 108.520, 141.840 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 83.880 - 1.700 |
| R-factor | 0.207 |
| Rwork | 0.206 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ws1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 83.880 | 1.783 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 160088 | 8000 |
| <I/σ(I)> | 15.8 | |
| Completeness [%] | 96.1 | |
| Redundancy | 6.5 | |
| CC(1/2) | 0.999 | 0.536 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 294 | Salt: 0.2 M Ammonium sulfate Buffer: 0.1 M HEPES (pH 7.50) Precipitant: 25.0 %w/v PEG 3350 |
