6V6Z
Crystal structure of N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine bound to human Keap1 Kelch domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-06-22 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.9787 |
Spacegroup name | P 1 |
Unit cell lengths | 59.360, 75.543, 97.947 |
Unit cell angles | 74.55, 77.54, 67.48 |
Refinement procedure
Resolution | 19.730 - 1.600 |
R-factor | 0.1927 |
Rwork | 0.192 |
R-free | 0.21040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1u6d |
RMSD bond length | 0.006 |
RMSD bond angle | 1.440 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.740 | 19.730 | 1.630 |
High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
Rmerge | 0.033 | 0.017 | 0.463 |
Rmeas | 0.047 | 0.024 | 0.654 |
Rpim | 0.033 | 0.017 | 0.463 |
Total number of observations | 1970 | 18458 | |
Number of reflections | 182432 | 1007 | 9249 |
<I/σ(I)> | 10.5 | 26.6 | 1.6 |
Completeness [%] | 92.0 | 83.2 | 94.3 |
Redundancy | 2 | 2 | 2 |
CC(1/2) | 0.999 | 0.998 | 0.665 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 289 | 3.5-3.8 M sodium formate, pH 7 |