9HWR
Crystal structure of the Keap1 Kelch domain in complex with the small molecule UCAB#827 at 1.40 Angstrom resolution
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX IV BEAMLINE BioMAX |
| Synchrotron site | MAX IV |
| Beamline | BioMAX |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-28 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 61 |
| Unit cell lengths | 103.178, 103.178, 54.989 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.680 - 1.400 |
| R-factor | 0.1328 |
| Rwork | 0.132 |
| R-free | 0.15810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.081 |
| Data reduction software | XDS (20230630) |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.830 | 1.430 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.118 | 1.088 |
| Rmeas | 0.121 | 1.161 |
| Rpim | 0.028 | 0.390 |
| Total number of observations | 1167704 | 24067 |
| Number of reflections | 65280 | 3043 |
| <I/σ(I)> | 20.4 | 2.7 |
| Completeness [%] | 99.5 | |
| Redundancy | 17.9 | 7.9 |
| CC(1/2) | 0.999 | 0.731 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 0.5 M AMMONIUM SULFATE, 0.1 M SODIUM CITRATE TRIBASIC DIHYDRATE PH 5.6 AND 1.0 M LITHIUM SULFATE MONOHYDRATE |
