4N1B
STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-10-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.96861 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 76.180, 127.130, 131.110 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.670 - 2.550 |
R-factor | 0.24573 |
Rwork | 0.244 |
R-free | 0.28692 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.069 |
Data reduction software | XDS |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.680 | |
High resolution limit [Å] | 2.550 | 2.550 |
Number of reflections | 42242 | |
Completeness [%] | 99.9 | 99.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 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 |