5HF6

Crystal structure of human acetylcholinesterase in complex with paraoxon in the aged state

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	105.899, 105.899, 323.078
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.517 - 2.300
R-factor	0.176
Rwork	0.174
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.009
RMSD bond angle	1.197
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.105	0.042
Rmeas	0.110	0.044
Rpim	0.041	0.014	0.596
Total number of observations	952487
Number of reflections	94357
<I/σ(I)>	5.7
Completeness [%]	99.9	99.6	98
Redundancy	10.1	10.1	6.2
CC(1/2)		0.999	0.626

Crystallization Conditions

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