8VYH
Crystal Structure Analysis of PARP1 in complex with a compound
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-01-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.200, 93.140, 165.550 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.280 - 2.050 |
| R-factor | 0.1992 |
| Rwork | 0.197 |
| R-free | 0.24980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.547 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21_5207) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.280 | 2.090 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.209 | 1.540 |
| Rmeas | 0.236 | 1.737 |
| Rpim | 0.106 | 0.776 |
| Total number of observations | 189173 | 9737 |
| Number of reflections | 45227 | 2295 |
| <I/σ(I)> | 4.5 | 0.8 |
| Completeness [%] | 94.7 | |
| Redundancy | 4.2 | 4.2 |
| CC(1/2) | 0.987 | 0.326 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 30% PEG-4000, 200 mM Lithium sulfate, 100 mM Tris, pH 8.5 |
