6NTU
Crystal Structure of human PARP-1 ART domain bound to inhibitor UKTT-15
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-27 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.116 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 92.662, 92.662, 135.341 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.370 - 1.800 |
| R-factor | 0.178 |
| Rwork | 0.177 |
| R-free | 0.18640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ds3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.451 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.330 | 46.330 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.057 | 0.026 | 1.053 |
| Rmeas | 0.062 | 0.029 | 1.151 |
| Rpim | 0.025 | 0.012 | 0.454 |
| Total number of observations | 202100 | 1661 | 11146 |
| Number of reflections | 32331 | 320 | 1841 |
| <I/σ(I)> | 14.9 | 40.3 | 1.4 |
| Completeness [%] | 99.7 | 97.7 | 97.9 |
| Redundancy | 6.3 | 5.2 | 6.1 |
| CC(1/2) | 0.999 | 0.998 | 0.572 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 5.6 | 298 | ~20% PEG 3350, 0.2 M ammonium sulfate, 10% DMSO (plus 20% sucrose in cryo), 100 mM sodium citrate pH 5.6 |
