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 |
