5HF5

Crystal structure of human acetylcholinesterase in complex with paraoxon in the unaged state (predominant acyl loop conformation)

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	2014-03-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 31 2 1
Unit cell lengths	104.917, 104.917, 322.798
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.889 - 2.152
R-factor	0.1758
Rwork	0.174
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.011
RMSD bond angle	1.277
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.190
High resolution limit [Å]	2.150	5.840	2.150
Rmerge	0.092	0.040	0.904
Rmeas	0.095	0.044
Rpim	0.046	0.019	0.497
Total number of observations	533464
Number of reflections	112438
<I/σ(I)>	7.3
Completeness [%]	99.9	99.5	100
Redundancy	4.7	5.1	4.1
CC(1/2)		0.998	0.596

Crystallization Conditions

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