6ARY
Crystal structure of an insecticide-resistant acetylcholinesterase mutant from the malaria vector Anopheles gambiae in complex with a difluoromethyl ketone inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-03-24 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9792 |
Spacegroup name | P 61 |
Unit cell lengths | 150.333, 150.333, 226.478 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.299 - 2.257 |
R-factor | 0.163 |
Rwork | 0.162 |
R-free | 0.18620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ey4 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.068 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 200.000 | 200.000 | 2.290 |
High resolution limit [Å] | 2.250 | 6.110 | 2.250 |
Rmerge | 0.157 | 0.074 | 2.534 |
Rmeas | 0.161 | 0.075 | 2.651 |
Rpim | 0.033 | 0.015 | 0.739 |
Total number of observations | 2982777 | ||
Number of reflections | 134751 | 6848 | 6742 |
<I/σ(I)> | 3.7 | ||
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 22.1 | 25.2 | 12.1 |
CC(1/2) | 0.999 | 0.415 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 0.9 - 1.0M tri-ammonium citrate pH 6.5, 1 - 3% isopropanol |