8DT2

X-ray structure of human acetylcholinesterase inhibited by paraoxon (POX-hAChE)

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	2017-02-06
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97
Spacegroup name	P 31
Unit cell lengths	124.711, 124.711, 128.693
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.911 - 2.803
R-factor	0.1875
Rwork	0.186
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u34
RMSD bond length	0.003
RMSD bond angle	0.584
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	0.058	0.735
Number of reflections	53603	5390
<I/σ(I)>	17.2	2.4
Completeness [%]	97.9	98.8
Redundancy	2.6	2.6
CC(1/2)	0.974	0.480

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	283	100 mM HEPES, pH 7.5, 20 mM sodium citrate, and 7-8.5 percent PEG6000