8CGO

Structure of human butyrylcholinesterase in complex with N-{[2-(benzyloxy)-3-methoxyphenyl]methyl}-N-[3-(2-fluorophenyl)propyl]cyclobutanamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979507
Spacegroup name	I 4 2 2
Unit cell lengths	153.388, 153.388, 126.467
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.690 - 2.650
R-factor	0.1795
Rwork	0.178
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.978
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.690	2.745
High resolution limit [Å]	2.650	2.650
Rmerge	0.141	1.729
Rmeas	0.143	1.761
Rpim	0.028	0.336
Number of reflections	22244	2181
<I/σ(I)>	21.57	2.27
Completeness [%]	99.9	99.95
Redundancy	26.1	27.3
CC(1/2)	0.999	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Ammonium Sulfate