6NTL

Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-234

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	104.966, 104.966, 323.844
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.410 - 2.250
R-factor	0.1698
Rwork	0.169
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.004
RMSD bond angle	0.878
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	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.096
Rpim	0.045
Number of reflections	99121	4885
<I/σ(I)>	16.8	2.4
Completeness [%]	99.7	99.4
Redundancy	5.5	5.2
CC(1/2)		0.846

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, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K