6UF0
Crystal structure of N-(4-((4-methoxy-N-(2,2,2-trifluoroethyl)phenyl)sulfonamido)isoquinolin-1-yl)-N-((4-methoxyphenyl)sulfonyl)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 | 2019-08-16 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9787 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 105.712, 57.350, 130.425 |
| Unit cell angles | 90.00, 107.53, 90.00 |
Refinement procedure
| Resolution | 19.870 - 1.960 |
| R-factor | 0.1815 |
| Rwork | 0.179 |
| R-free | 0.22190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u6d |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.716 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.870 | 19.870 | 2.010 |
| High resolution limit [Å] | 1.960 | 8.980 | 1.960 |
| Rmerge | 0.075 | 0.026 | 1.012 |
| Rmeas | 0.088 | 0.030 | 1.179 |
| Rpim | 0.045 | 0.016 | 0.601 |
| Total number of observations | 201576 | 1894 | 14298 |
| Number of reflections | 53571 | 550 | 3767 |
| <I/σ(I)> | 10.5 | 34.1 | 1.4 |
| Completeness [%] | 99.7 | 90.9 | 99.9 |
| Redundancy | 3.8 | 3.4 | 3.8 |
| CC(1/2) | 0.998 | 0.998 | 0.546 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 289 | 3.1-3.8 M sodium formate, pH 7 |
