7AAB
Crystal structure of the catalytic domain of human PARP1 in complex with inhibitor EB-47
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-06-29 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97623 |
| Spacegroup name | P 61 |
| Unit cell lengths | 134.899, 134.899, 111.388 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 116.830 - 2.800 |
| R-factor | 0.203 |
| Rwork | 0.202 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 116.830 | 116.830 | 1.500 |
| High resolution limit [Å] | 1.430 | 4.510 | 1.430 |
| Rmerge | 2.499 | 0.126 | |
| Rmeas | 2.754 | 0.132 | 46.181 |
| Rpim | 1.077 | 0.042 | 32.446 |
| Total number of observations | 1009989 | ||
| Number of reflections | 130609 | 6891 | 4637 |
| <I/σ(I)> | 1.3 | ||
| Completeness [%] | 61.3 | 100 | 15 |
| Redundancy | 7.7 | 10.1 | 1.4 |
| CC(1/2) | 0.055 | 0.996 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 293 | 0.4 M ammonium sulfate, 25 % PEG3350, 0.1 M PCTP pH 5.5 |
