8IVR
Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-04-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 61 |
Unit cell lengths | 103.911, 103.911, 54.425 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 89.990 - 1.500 |
R-factor | 0.1824 |
Rwork | 0.182 |
R-free | 0.19790 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.554 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 89.990 | 1.540 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.082 | 0.351 |
Number of reflections | 52857 | 3800 |
<I/σ(I)> | 17.1 | 4 |
Completeness [%] | 98.4 | |
Redundancy | 8.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 277 | hKEAP1 was concentrated to 6-10 mg/mL and crystallized with the solution with 0.1M Na acetate (pH5.0) and 1.5M di-ammonium sulfate or the solution with 0.1M Na acetate (pH5.0), 1.5M di-ammonium, and 0.1-0.15M NaCl |