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 |