8HE7
ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-08-20 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.979183 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.428, 92.007, 162.805 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.420 - 2.100 |
R-factor | 0.1933 |
Rwork | 0.190 |
R-free | 0.25020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7cmw |
RMSD bond length | 0.002 |
RMSD bond angle | 0.546 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.420 | 2.175 |
High resolution limit [Å] | 2.090 | 2.100 |
Rmerge | 0.155 | 0.141 |
Rmeas | 0.171 | 0.156 |
Rpim | 0.070 | 0.064 |
Number of reflections | 41898 | 41506 |
<I/σ(I)> | 6 | 11.17 |
Completeness [%] | 95.9 | |
Redundancy | 5.7 | |
CC(1/2) | 0.995 | 0.996 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 2.5 M (NH4)2SO4, 100 mM Tris-HCl, pH 7.5 |