6WVO

Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GD 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	2016-07-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	104.871, 104.871, 322.818
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.870 - 2.190
R-factor	0.1973
Rwork	0.196
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.008
RMSD bond angle	1.003
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.17.1-3660)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	2.240
High resolution limit [Å]	2.193	5.970	2.193
Rmerge	0.217	0.052	2.861
Rmeas	0.230	0.055	3.028
Rpim	0.075	0.017	0.983
Number of reflections	106415	5746	5274
<I/σ(I)>	3.2
Completeness [%]	100.0	99.7	100
Redundancy	9.2	10.3	9.3
CC(1/2)		0.999	0.549

Crystallization Conditions

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