8FZ1
Crystal structure of human PARP1 ART domain bound to inhibitor UKTT22 (compound 14)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-19 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.1158 |
Spacegroup name | P 61 |
Unit cell lengths | 95.598, 95.598, 128.814 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.800 - 2.700 |
R-factor | 0.1931 |
Rwork | 0.191 |
R-free | 0.23080 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.889 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.800 | 2.830 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.099 | 0.797 |
Rmeas | 0.111 | 0.902 |
Rpim | 0.051 | 0.418 |
Total number of observations | 83907 | 11055 |
Number of reflections | 18458 | 2452 |
<I/σ(I)> | 10.3 | 1.7 |
Completeness [%] | 99.9 | |
Redundancy | 4.5 | 4.5 |
CC(1/2) | 0.997 | 0.723 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% PEG3000, 0.1 M sodium citrate pH 5.5 |