5DYT

Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-methylnaphthalene-2-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.93903
Spacegroup name	P 21 21 21
Unit cell lengths	76.470, 80.230, 231.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.120 - 2.550
R-factor	0.1804
Rwork	0.179
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1POM
RMSD bond length	0.009
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.200	2.640
High resolution limit [Å]	2.500	2.550
Rmerge	0.081	0.732
Rmeas		0.809
Number of reflections	47153
<I/σ(I)>	12.48
Completeness [%]	100.0
Redundancy	7.4
CC(1/2)		0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	0.2 M ammonium acetate, 12% polyethylene glycol 4000.