6NTH

Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (S) Stereoisomer of A-232

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	2016-10-17
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	105.646, 105.646, 324.221
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.324 - 2.421
R-factor	0.1498
Rwork	0.149
R-free	0.17340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.004
RMSD bond angle	0.672
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.460
High resolution limit [Å]	2.420	2.420
Rmerge	0.077	0.312
Rpim	0.035	0.245
Number of reflections	80880	3893
<I/σ(I)>	17.5	3.5
Completeness [%]	99.6	97.1
Redundancy	6	4.7
CC(1/2)		0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	15-21% polyethylene glycol 3350 (PEG) and 0.17- 0.21M potassium nitrate