6NRF
Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT103
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-08 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 93.390, 93.390, 138.213 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.790 - 2.000 |
| R-factor | 0.1903 |
| Rwork | 0.188 |
| R-free | 0.23080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDBID 6BHV |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.411 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.790 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 21034 | |
| <I/σ(I)> | 16.4 | |
| Completeness [%] | 100.0 | |
| Redundancy | 24.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7.5 | 298 | ~20% PEG 3350, 0.2 M ammonium sulfate or sodium citrate, 100 mM Hepes pH 7.5 |
