5HFA

Crystal structure of human acetylcholinesterase in complex with paraoxon and 2-PAM

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	104.803, 104.803, 323.462
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.130 - 2.201
R-factor	0.1831
Rwork	0.181
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.010
RMSD bond angle	1.207
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.124	0.054
Rmeas	0.131	0.057
Rpim	0.049	0.018	0.521
Total number of observations	1058729
Number of reflections	104863
<I/σ(I)>	5.2
Completeness [%]	99.3	99.7	89.4
Redundancy	10.1	10.1	5.4
CC(1/2)		0.998	0.692

Crystallization Conditions

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