7AAA
Crystal structure of the catalytic domain of human PARP1 (apo)
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 | 2017-10-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.590, 92.480, 163.470 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.580 - 1.740 |
| R-factor | 0.205 |
| Rwork | 0.204 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.590 | 48.590 | 1.790 |
| High resolution limit [Å] | 1.740 | 7.780 | 1.740 |
| Rmerge | 0.141 | 0.036 | 1.466 |
| Rmeas | 0.154 | 0.040 | 1.605 |
| Rpim | 0.061 | 0.016 | 0.648 |
| Total number of observations | 489209 | 5447 | 33652 |
| Number of reflections | 76497 | 992 | 5538 |
| <I/σ(I)> | 10.1 | 34.4 | 1.2 |
| Completeness [%] | 99.9 | 99.1 | 99.9 |
| Redundancy | 6.4 | 5.5 | 6.1 |
| CC(1/2) | 0.997 | 0.998 | 0.527 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 2.45 M ammonium sulfate, 0.1 M Tris pH 8.5 |
