4TPK

Human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-methoxyethyl)-2-naphthamide

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	2013-07-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873
Spacegroup name	P 21 21 21
Unit cell lengths	76.600, 80.200, 231.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.196 - 2.700
R-factor	0.1858
Rwork	0.184
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1POM
RMSD bond length	0.007
RMSD bond angle	1.021
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.200	2.797
High resolution limit [Å]	2.700	2.701
Rmerge	0.088
Number of reflections	40037
<I/σ(I)>	13.62	2.39
Completeness [%]	99.9	99.85
Redundancy	5.2	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	0.2M ammonium acetate, 24% PEG 3350, 10 mM Tris pH 7.4