6GHK
Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-05-28 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.550, 68.564, 91.813 |
Unit cell angles | 90.00, 110.95, 90.00 |
Refinement procedure
Resolution | 48.850 - 2.280 |
R-factor | 0.189 |
Rwork | 0.187 |
R-free | 0.22650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4gv7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.130 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.850 | 2.420 |
High resolution limit [Å] | 2.280 | 2.280 |
Rmerge | 0.166 | 0.838 |
Number of reflections | 39741 | 6334 |
<I/σ(I)> | 11.1 | |
Completeness [%] | 99.6 | 98.4 |
Redundancy | 6.9 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 22.5% PEG 3350, 0.18M ammonium sulfate, 0.09M Bis-Tris |