9ETR
Crystal structure of PARP1 catalytic domain bound to AZD9574
This is a non-PDB format compatible entry.
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 | 2020-01-31 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.272, 92.583, 165.252 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.400 - 1.822 |
| R-factor | 0.215 |
| Rwork | 0.213 |
| R-free | 0.25200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.160 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 82.626 | 2.003 |
| High resolution limit [Å] | 1.822 | 1.822 |
| Rmerge | 0.139 | 1.044 |
| Rmeas | 0.152 | 1.140 |
| Rpim | 0.059 | 0.449 |
| Total number of observations | 12674 | |
| Number of reflections | 42562 | 2126 |
| <I/σ(I)> | 9.1 | 1.8 |
| Completeness [%] | 63.3 | |
| Redundancy | 6.5 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 2.4-2.9 M ammonium sulfate, 0.1 M Tris pH 8.5 |
