8DT4

X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime MMB4 (POX-hAChE-MMB4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-12
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97
Spacegroup name	P 31
Unit cell lengths	124.503, 124.503, 129.093
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.863 - 2.800
R-factor	0.1933
Rwork	0.192
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u34
RMSD bond length	0.002
RMSD bond angle	0.566
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.11_2567))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.063	0.668
Number of reflections	53935	5473
<I/σ(I)>	17.87	2.7
Completeness [%]	97.7	98.8
Redundancy	2.7	2.7
CC(1/2)	0.986	0.551

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	283	100 mM HEPES, pH 7.5, 100 mM KNO3 and 9 % PEG3350