8A46
Crystal structure of the human Kelch domain of Keap1 in complex with compound S217879
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-01-28 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 61 |
Unit cell lengths | 103.373, 103.373, 55.712 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 89.520 - 1.323 |
R-factor | 0.1986 |
Rwork | 0.198 |
R-free | 0.20680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in house |
RMSD bond length | 0.008 |
RMSD bond angle | 1.030 |
Data reduction software | autoPROC |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.8) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 89.540 | 1.404 |
High resolution limit [Å] | 1.323 | 1.323 |
Rmerge | 0.062 | 1.716 |
Number of reflections | 61340 | 3006 |
<I/σ(I)> | 19.6 | |
Completeness [%] | 77.5 | |
Redundancy | 14.1 | |
CC(1/2) | 1.000 | 0.590 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 290 | 0.2M (NH4)2SO4 , 1.05M Li2SO4, 0.1M Sodium citrate pH5.6 |