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, |