5HF8

Crystal structure of human acetylcholinesterase in complex with paraoxon (alternative acyl loop conformation)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.075
Spacegroup name	P 31 2 1
Unit cell lengths	104.861, 104.861, 326.314
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.916 - 2.800
R-factor	0.1585
Rwork	0.156
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.007
RMSD bond angle	1.032
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.850
High resolution limit [Å]	2.800	7.600	2.800
Rmerge	0.161	0.086	0.932
Rmeas	0.165	0.089	0.956
Rpim	0.037	0.021	0.211
Total number of observations	1016991
Number of reflections	52628
<I/σ(I)>	4.7
Completeness [%]	100.0	99.4	100
Redundancy	19.3	17.7	19.9
CC(1/2)		0.998	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	15 - 18% PEG3350, 0.2M potassium nitrate