7BO4

Human Butyrylcholinesterase in complex with 3-(2-(butyl(2-cycloheptylethyl)amino)ethyl)-1H-indol-6-ol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	I 4 2 2
Unit cell lengths	155.300, 155.300, 128.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.400 - 2.401
R-factor	0.1863
Rwork	0.185
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.009
RMSD bond angle	0.941
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.400	2.487
High resolution limit [Å]	2.401	2.401
Rmerge	0.155	2.179
Rmeas	0.158	2.222
Rpim	0.030	0.427
Number of reflections	30671	2922
<I/σ(I)>	16.51	1.84
Completeness [%]	99.6
Redundancy	26.9
CC(1/2)	0.999	0.637

Crystallization Conditions

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