7D9P

Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-11
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	104.944, 104.944, 323.616
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.960 - 2.850
R-factor	0.1817
Rwork	0.180
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey7
Data scaling software	HKL-3000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (V1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.850	7.730	2.850
Rmerge	0.244	0.051	1.027
Rmeas	0.251	0.053	1.079
Rpim	0.059	0.012	0.318
Total number of observations	853867
Number of reflections	49281	2712	2382
<I/σ(I)>	4.3
Completeness [%]	99.9	99.9	98.8
Redundancy	17.3	16.7	10
CC(1/2)		0.998	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.16-0.22M potassium nitrate, 16-20% polyethylene glycol (PEG) 3350