6NTU
Crystal Structure of human PARP-1 ART domain bound to inhibitor UKTT-15
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 | 2018-09-27 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.116 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 92.662, 92.662, 135.341 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.370 - 1.800 |
R-factor | 0.178 |
Rwork | 0.177 |
R-free | 0.18640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ds3 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.451 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.2) |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.330 | 46.330 | 1.840 |
High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
Rmerge | 0.057 | 0.026 | 1.053 |
Rmeas | 0.062 | 0.029 | 1.151 |
Rpim | 0.025 | 0.012 | 0.454 |
Total number of observations | 202100 | 1661 | 11146 |
Number of reflections | 32331 | 320 | 1841 |
<I/σ(I)> | 14.9 | 40.3 | 1.4 |
Completeness [%] | 99.7 | 97.7 | 97.9 |
Redundancy | 6.3 | 5.2 | 6.1 |
CC(1/2) | 0.999 | 0.998 | 0.572 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 5.6 | 298 | ~20% PEG 3350, 0.2 M ammonium sulfate, 10% DMSO (plus 20% sucrose in cryo), 100 mM sodium citrate pH 5.6 |