6ARX

Crystal structure of an insecticide-resistant acetylcholinesterase mutant from the malaria vector Anopheles gambiae in the ligand-free state

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	149.599, 149.599, 225.857
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.103 - 2.302
R-factor	0.179
Rwork	0.178
R-free	0.20320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.012
RMSD bond angle	1.165
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER ((1.11.1_2575: ???))
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.210	0.070	2.634
Rmeas	0.224	0.074	2.859
Rpim	0.077	0.025	1.090
Total number of observations	1027353
Number of reflections	125913	6341	6261
<I/σ(I)>	3.1
Completeness [%]	99.9	98.9	99.6
Redundancy	8.2	8.4	6.5
CC(1/2)		0.997	0.363

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