7D9Q

Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-01-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	104.649, 104.649, 324.403
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.800 - 2.660
R-factor	0.185
Rwork	0.183
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey7
Data scaling software	XDS
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.697	0.055	6.783
Rmeas	0.718	0.056	7.063
Rpim	0.168	0.013	1.944
Total number of observations	1094103
Number of reflections	60606	3324	3008
<I/σ(I)>	3.4
Completeness [%]	100.0	100	99.9
Redundancy	18.1	18.1	12.6
CC(1/2)		0.996	0.508

Crystallization Conditions

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