6FFM
Crystal Structure of Human KEAP1 BTB Domain in Complex with isoxazoline-based inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-09-16 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.91814 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 42.491, 42.491, 265.213 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.202 - 2.200 |
R-factor | 0.2568 |
Rwork | 0.253 |
R-free | 0.29290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4cxi |
RMSD bond length | 0.002 |
RMSD bond angle | 0.398 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.202 | 2.279 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmeas | 0.149 | 3.161 |
Number of reflections | 7968 | 752 |
<I/σ(I)> | 9.33 | 0.57 |
Completeness [%] | 98.7 | 99.08 |
Redundancy | 5.9 | 6.4 |
CC(1/2) | 1.000 | 0.330 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 25-28 % PEG 4000, 0.1 M Tris-HCl pH 8.0 and 0.2 M lithium sulfate |