5HF9

Crystal structure of human acetylcholinesterase in complex with paraoxon and HI6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 31 2 1
Unit cell lengths	105.931, 105.931, 324.415
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.418 - 2.200
R-factor	0.2029
Rwork	0.201
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.010
RMSD bond angle	1.214
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.130	0.064
Rmeas	0.135	0.069
Rpim	0.052	0.024
Total number of observations	844881
Number of reflections	108212
<I/σ(I)>	5.2
Completeness [%]	99.6	99.7	100
Redundancy	7.8	8.5	6.4
CC(1/2)		0.997	0.673

Crystallization Conditions

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