5DYY

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.8726
Spacegroup name	P 21 21 21
Unit cell lengths	75.970, 80.190, 232.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.210 - 2.650
R-factor	0.1883
Rwork	0.187
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1POM
RMSD bond length	0.009
RMSD bond angle	1.026
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]	46.210	2.745
High resolution limit [Å]	2.650	2.650
Rmerge	0.111	0.671
Rmeas		0.727
Number of reflections	42160
<I/σ(I)>	13.32
Completeness [%]	99.8
Redundancy	6.6
CC(1/2)		0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	200 mM Sodium acetate 12% peg 4K