4IQK
Crystal structure of cpd 16 bound to Keap1 Kelch domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-10-12 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 125.856, 75.638, 48.341 |
Unit cell angles | 90.00, 106.09, 90.00 |
Refinement procedure
Resolution | 19.420 - 1.970 |
R-factor | 0.1546 |
Rwork | 0.153 |
R-free | 0.17870 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.770 |
Data scaling software | SCALA (3.2.5) |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.913 | 19.913 | 2.080 |
High resolution limit [Å] | 1.970 | 6.230 | 1.970 |
Rmerge | 0.141 | 0.068 | 0.841 |
Total number of observations | 3268 | 16777 | |
Number of reflections | 30805 | ||
<I/σ(I)> | 6.1 | 8.8 | 0.7 |
Completeness [%] | 99.8 | 92.6 | 100 |
Redundancy | 3.8 | 3.5 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 298 | 3.5M Na Formate, pH 7.0, VAPOR DIFFUSION, temperature 298K |