6WUV

Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	104.495, 104.495, 323.839
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.192 - 2.630
R-factor	0.172
Rwork	0.170
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.007
RMSD bond angle	1.035
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.17.1-3660)
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.680
High resolution limit [Å]	2.630	7.130	2.630
Rmerge	0.098	0.071	0.747
Rmeas	0.115	0.084	0.888
Rpim	0.060	0.045	0.476
Total number of observations	219753
Number of reflections	61490	3320	3056
<I/σ(I)>	11.1
Completeness [%]	99.3	98	99
Redundancy	3.6	3.3	3.4
CC(1/2)		0.982	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	15-21% Polyethylene glycol 3350 (PEG), 0.17 - 0.21M Potassium Nitrate