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 |
