6NRI
Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT83
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-08 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.979 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 92.616, 92.616, 142.072 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.200 - 2.200 |
R-factor | 0.1876 |
Rwork | 0.185 |
R-free | 0.23750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDBID 6BHV |
RMSD bond length | 0.010 |
RMSD bond angle | 1.341 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.200 | 48.150 | 2.270 |
High resolution limit [Å] | 2.200 | 9.080 | 2.200 |
Rmerge | 0.081 | 0.049 | 1.189 |
Rmeas | 0.084 | 0.051 | 1.227 |
Rpim | 0.021 | 0.015 | 0.303 |
Number of reflections | 16019 | 276 | 1331 |
<I/σ(I)> | 20.3 | ||
Completeness [%] | 99.9 | 99.2 | 98.7 |
Redundancy | 15.8 | 11.5 | 16.2 |
CC(1/2) | 0.999 | 0.999 | 0.833 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 7.5 | 298 | ~20% PEG 3350, 0.2 M ammonium sulfate or sodium citrate, 100 mM Hepes pH 7.5 |