6QMC
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-X |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-03-29 |
Detector | DECTRIS EIGER X 1M |
Wavelength(s) | 1.54178 |
Spacegroup name | P 61 |
Unit cell lengths | 103.807, 103.807, 56.548 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 89.900 - 1.770 |
R-factor | 0.16028 |
Rwork | 0.158 |
R-free | 0.19505 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.380 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 89.900 | 1.780 |
High resolution limit [Å] | 1.770 | 1.770 |
Rmeas | 0.073 | 0.985 |
Number of reflections | 34167 | 3008 |
<I/σ(I)> | 18.2 | 1.7 |
Completeness [%] | 99.9 | 98.4 |
Redundancy | 8.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 0.3M (NH4)2SO4 1M Li2SO4 0.1M pH=5.6 Na3 citrate/HCl |