6XYU

Update of AChE from Drosophila Melanogaster complex with tacrine derivative 9-(3-iodobenzylamino)-1,2,3,4-tetrahydroacridine

Replaces:  1QON

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-01-19
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	94.910, 94.910, 160.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.450 - 2.510
R-factor	0.1882
Rwork	0.186
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qon
RMSD bond length	0.008
RMSD bond angle	0.964
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.450	2.600
High resolution limit [Å]	2.510	2.510
Rmerge	0.064	0.519
Rmeas	0.077	0.638
Rpim	0.041	0.358
Number of reflections	24909	2458
<I/σ(I)>	10.97	1.68
Completeness [%]	96.6	98.4
Redundancy	2.8	2.8
CC(1/2)	0.997	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	292	13% MPEG2000, 0.1 M ammonium sulfate, 0.03 M leucine, 0.1 M acetate, pH 4.6