8IVG
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 | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-12-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9786 |
Spacegroup name | P 61 |
Unit cell lengths | 103.149, 103.149, 55.004 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.840 - 1.800 |
R-factor | 0.1583 |
Rwork | 0.157 |
R-free | 0.18560 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.653 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.840 | 1.850 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.047 | 0.310 |
Number of reflections | 30486 | 2053 |
<I/σ(I)> | 12.1 | 2.5 |
Completeness [%] | 98.1 | |
Redundancy | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 278 | 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 |