6QMD
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 | 2012-02-01 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 61 |
| Unit cell lengths | 103.391, 103.391, 56.506 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.170 - 1.940 |
| R-factor | 0.15575 |
| Rwork | 0.154 |
| R-free | 0.19255 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.323 |
| Data reduction software | XDS |
| Data scaling software | SAINT |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.780 | 1.990 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.151 | |
| Rmeas | 0.055 | |
| Number of reflections | 25770 | |
| <I/σ(I)> | 10.9 | |
| Completeness [%] | 97.1 | 88.3 |
| Redundancy | 2.1 |
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 |
