6TT0

Crystal structure of a potent and reversible dual binding site Acetylcholinesterase chiral inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.074
Spacegroup name	P 31 2 1
Unit cell lengths	111.420, 111.420, 137.370
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.480 - 2.800
R-factor	0.190702741239
Rwork	0.188
R-free	0.23527
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vt7
RMSD bond length	0.031
RMSD bond angle	1.363
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.480	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.041	0.377
Rmeas	0.058
Rpim	0.041
Number of reflections	24409	4385
<I/σ(I)>	10.5	1.57
Completeness [%]	98.1	98.81
Redundancy	1.8	1.8
CC(1/2)	0.998	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	32% PEG 200 100 mM MES pH 5.5