5CGJ
Crystal structure of murine Keap1 in complex with RA839, a non-covalent small-molecule binder to Keap1 and selective activator of Nrf2 signalling.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-10-29 |
| Detector | RIGAKU JUPITER 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 |
| Unit cell lengths | 103.410, 103.410, 56.490 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 51.710 - 3.360 |
| R-factor | 0.141 |
| Rwork | 0.137 |
| R-free | 0.22600 |
| Structure solution method | MIR |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.270 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (BUSTER 2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.730 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.077 | 0.212 |
| Rmeas | 0.191 | |
| Rpim | 0.060 | 0.017 |
| Total number of observations | 50822 | 1532 |
| Number of reflections | 5014 | |
| <I/σ(I)> | 12.8 | 35.4 |
| Completeness [%] | 94.4 | 68.9 |
| Redundancy | 8.6 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | AMMONIUM SULFATE 0.5M, LITHIUM SULFATE 0.9M, SODIUM CITRATE 0.1M, PH 5.5, VAPOR DIFFUSION, SITTING DROP, |
