4L7D
Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-12-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 75.920, 126.000, 130.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.020 - 2.250 |
R-factor | 0.25343 |
Rwork | 0.252 |
R-free | 0.27586 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zgk |
RMSD bond length | 0.004 |
RMSD bond angle | 0.959 |
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] | 65.600 | 2.308 |
High resolution limit [Å] | 2.250 | 2.250 |
Number of reflections | 60047 | |
Completeness [%] | 97.6 | 97.97 |
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 |