6VKK
Crystal Structure of human PARP-1 CAT domain bound to inhibitor rucaparib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 12.3.1 |
| Synchrotron site | ALS |
| Beamline | 12.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-08-01 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.1158 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 104.267, 107.902, 142.845 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.100 |
| R-factor | 0.2402 |
| Rwork | 0.239 |
| R-free | 0.26070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ds3 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.237 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.920 | 47.920 | 2.140 |
| High resolution limit [Å] | 2.100 | 11.500 | 2.100 |
| Rmerge | 0.089 | 0.034 | 1.336 |
| Rmeas | 0.094 | 0.036 | 1.394 |
| Rpim | 0.028 | 0.011 | 0.395 |
| Total number of observations | 1105071 | 6382 | 57666 |
| Number of reflections | 94458 | 658 | 4678 |
| <I/σ(I)> | 16.3 | 45 | 2 |
| Completeness [%] | 99.8 | 97.7 | 100 |
| Redundancy | 11.7 | 9.7 | 12.3 |
| CC(1/2) | 0.998 | 0.999 | 0.778 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 2M Ammonium Sulfate, 5% PEG 400, 100 mM Tris |
