6O69

Crystal Structure of Double Mutant L380R/F535K of Human Acetylcholinesterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 65 2 2
Unit cell lengths	115.783, 115.783, 191.859
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.433 - 2.081
R-factor	0.1881
Rwork	0.186
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.012
RMSD bond angle	1.100
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((dev_3311: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.130
High resolution limit [Å]	2.080	2.080
Rpim	0.054
Number of reflections	46022	2268
<I/σ(I)>	11.1	2.4
Completeness [%]	99.6	100
Redundancy	12.7	12.7
CC(1/2)	0.977	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	295	0.46-0.96 M sodium citrate, pH 6.0-7.5