8JNY
Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a pyrazolopyrimidine carboxamide 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 | 2022-08-24 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979183 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.103, 87.547, 96.866 |
Unit cell angles | 90.00, 90.44, 90.00 |
Refinement procedure
Resolution | 42.380 - 3.200 |
R-factor | 0.2218 |
Rwork | 0.220 |
R-free | 0.26810 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.616 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.380 | 3.320 |
High resolution limit [Å] | 3.200 | 3.200 |
Number of reflections | 11162 | 11153 |
<I/σ(I)> | 11.08 | |
Completeness [%] | 99.8 | |
Redundancy | 6 | |
CC(1/2) | 0.993 | 0.857 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 25% PEG-3350, 0.1 M Tris-HCl pH 8.5 |