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