6WUY

Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GA and HI-6

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	2016-08-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	105.331, 105.331, 324.866
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.364 - 2.460
R-factor	0.1807
Rwork	0.179
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.005
RMSD bond angle	0.896
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	2.500
High resolution limit [Å]	2.460	6.670	2.460
Rmerge	0.071	0.034	0.639
Rmeas	0.078	0.038	0.710
Rpim	0.031	0.016	0.306
Number of reflections	77513	4150	3788
<I/σ(I)>	8.4
Completeness [%]	99.8	98.5	99.4
Redundancy	6	5.7	5.2
CC(1/2)		0.999	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	PEG 3350, KNO3