4L7C
Structure of keap1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-11-22 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 76.290, 125.610, 132.630 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.660 - 2.400 |
R-factor | 0.26626 |
Rwork | 0.265 |
R-free | 0.28064 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zgk |
RMSD bond length | 0.004 |
RMSD bond angle | 0.956 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.710 | 2.462 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 48009 | |
Completeness [%] | 99.9 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 296 | 1 ul of protein at 12 mg/ml in 20 mM Tris-HCl pH 7.5, 5 mM DTT, 5 mM compound 1 + 2 ul of 2.15 M Sodium Acetate , VAPOR DIFFUSION, HANGING DROP, temperature 296K |