5WS1
Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-06-05 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.710, 91.870, 162.230 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 81.110 - 1.900 |
| R-factor | 0.23506 |
| Rwork | 0.233 |
| R-free | 0.27332 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.056 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 81.110 |
| High resolution limit [Å] | 1.900 |
| Number of reflections | 56045 |
| <I/σ(I)> | 13.9 |
| Completeness [%] | 96.1 |
| Redundancy | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 2.5M AMMONIUM SULFATE, 100mM TRIS |
