8FYZ
Crystal structure of human PARP1 ART domain bound to inhibitor UKTT10 (compound 13)
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 | 95.881, 95.881, 130.711 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.940 - 3.400 |
R-factor | 0.2218 |
Rwork | 0.219 |
R-free | 0.26670 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.592 |
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] | 47.940 | 3.670 |
High resolution limit [Å] | 3.400 | 3.400 |
Rmerge | 0.479 | 2.023 |
Rmeas | 0.492 | 2.083 |
Rpim | 0.111 | 0.490 |
Total number of observations | 186832 | 35465 |
Number of reflections | 9441 | 1951 |
<I/σ(I)> | 7.9 | 2.2 |
Completeness [%] | 100.0 | |
Redundancy | 19.8 | 18.2 |
CC(1/2) | 0.977 | 0.474 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% PEG3000, 0.1 M sodium citrate |