8DT5

X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime RS170B (POX-hAChE-RS170B)

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	2016-12-13
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97
Spacegroup name	P 31
Unit cell lengths	124.700, 124.700, 129.186
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.921 - 2.600
R-factor	0.1894
Rwork	0.188
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u34
RMSD bond length	0.004
RMSD bond angle	0.694
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	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.068	0.425
Number of reflections	66518	6738
<I/σ(I)>	11.7	2
Completeness [%]	95.4	96.2
Redundancy	2.6	2.4
CC(1/2)	0.971	0.475

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 % PEG6000