6NRJ
Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT93
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 | 94.465, 94.465, 137.627 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.980 - 1.650 |
| R-factor | 0.1689 |
| Rwork | 0.168 |
| R-free | 0.19130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDBID 6BHV |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.262 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.980 | 47.930 | 1.680 |
| High resolution limit [Å] | 1.650 | 8.890 | 1.650 |
| Rmerge | 0.077 | 0.042 | 1.738 |
| Rmeas | 0.078 | 0.043 | 1.771 |
| Rpim | 0.015 | 0.009 | 0.334 |
| Total number of observations | 6892 | 51392 | |
| Number of reflections | 37738 | 299 | 1916 |
| <I/σ(I)> | 22.7 | 61.1 | 1.6 |
| Completeness [%] | 100.0 | 99.6 | 99.8 |
| Redundancy | 27.8 | 23.1 | 26.8 |
| CC(1/2) | 1.000 | 1.000 | 0.749 |
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 |
