9HWQ
Crystal structure of the Keap1 Kelch domain in complex with the XChem fragment Z19735904 at 1.14 Angstrom resolution.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-05-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9159 |
| Spacegroup name | P 61 |
| Unit cell lengths | 103.146, 103.146, 55.225 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 89.330 - 1.140 |
| R-factor | 0.1457 |
| Rwork | 0.145 |
| R-free | 0.16380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.022 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 89.330 | 1.170 |
| High resolution limit [Å] | 1.140 | 1.140 |
| Rmerge | 0.110 | 2.477 |
| Rmeas | 0.117 | 2.655 |
| Rpim | 0.038 | 0.945 |
| Total number of observations | 70866 | |
| Number of reflections | 121832 | 9027 |
| <I/σ(I)> | 12.2 | 1.2 |
| Completeness [%] | 100.0 | |
| Redundancy | 9.5 | 7.9 |
| CC(1/2) | 0.999 | 0.494 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 0.5 M AMMONIUM SULFATE, 0.1 M SODIUM CITRATE TRIBASIC DIHYDRATE PH 5.6 AND 0.9 M LITHIUM SULFATE MONOHYDRATE |
