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 |
