7KK4
Structure of the catalytic domain of PARP1 in complex with olaparib
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 | 2019-08-15 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 172.760, 44.530, 111.930 |
| Unit cell angles | 90.00, 127.42, 90.00 |
Refinement procedure
| Resolution | 55.890 - 1.960 |
| R-factor | 0.22 |
| Rwork | 0.217 |
| R-free | 0.26600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ws1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.200 |
| 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] | 88.890 | 2.170 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Number of reflections | 33314 | 1667 |
| <I/σ(I)> | 3.3 | |
| Completeness [%] | 91.7 | |
| Redundancy | 3.3 | |
| CC(1/2) | 0.998 | 0.618 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 294 | Salt: 0.2 M Magnesium chloride hexahydrate Buffer: 0.1 M Tris (pH 8.50) Precipitant: 30.0 %w/v PEG 4000 |
