6QMJ
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 | CCD |
| Collection date | 2013-11-15 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 61 |
| Unit cell lengths | 103.389, 103.389, 55.265 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.770 - 1.860 |
| R-factor | 0.16483 |
| Rwork | 0.163 |
| R-free | 0.20436 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.377 |
| 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] | 44.770 | 1.880 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Rmerge | 0.388 | |
| Rmeas | 0.057 | |
| Number of reflections | 26261 | 580 |
| <I/σ(I)> | 10.3 | 2.3 |
| Completeness [%] | 92.7 | 64.7 |
| Redundancy | 2.4 |
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 |
