7AIY

Crystal structure of human butyrylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-04
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9679
Spacegroup name	P 21 21 21
Unit cell lengths	73.878, 79.318, 228.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.874 - 2.937
R-factor	0.2287
Rwork	0.225
R-free	0.30050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tpk
RMSD bond length	0.014
RMSD bond angle	1.627
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.110
High resolution limit [Å]	2.937	2.937
Rmerge	0.143	0.012
Number of reflections	26966	3621
<I/σ(I)>	9.1	1
Completeness [%]	91.5
Redundancy	4.6
CC(1/2)	0.993	0.405

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	250 mM ammonium acetate 20% polyethylene glycol 4000