7D9O

Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
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	104.866, 104.866, 324.416
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.890 - 2.450
R-factor	0.1884
Rwork	0.187
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey7
RMSD bond length	0.009
RMSD bond angle	1.231
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.450	6.650	2.450
Rmerge	0.296	0.068	2.810
Rmeas	0.305	0.070	2.907
Rpim	0.070	0.016	0.738
Total number of observations	1450100
Number of reflections	76763	4174	3763
<I/σ(I)>	3.9
Completeness [%]	100.0	100	99.9
Redundancy	18.9	17.9	14.7
CC(1/2)		0.997	0.725

Crystallization Conditions

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