7O4D
QR2 inhibitor from a novel sulfanamide series to tackle age related oxidative stress and cognitive decline
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2020-07-13 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5419 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.031, 83.362, 106.486 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.070 - 2.249 |
R-factor | 0.1762 |
Rwork | 0.174 |
R-free | 0.22640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lbu |
Data reduction software | xia2 |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.070 | 2.329 |
High resolution limit [Å] | 2.249 | 2.249 |
Rmerge | 0.200 | 0.694 |
Rmeas | 0.229 | 0.730 |
Rpim | 0.070 | 0.224 |
Number of reflections | 24796 | 2419 |
<I/σ(I)> | 8.82 | 3.51 |
Completeness [%] | 99.9 | |
Redundancy | 10.2 | 10.2 |
CC(1/2) | 0.993 | 0.902 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.7 M ammonium tartrate diabasic and 50 mM Tris pH 8.5 |