7BO3

Human Butyrylcholinesterase in complex with N-(2-(1H-Indol-3-yl)ethyl)-2-cycloheptyl-N-methylethan-1-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97888
Spacegroup name	I 4 2 2
Unit cell lengths	154.510, 154.510, 127.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.500 - 2.200
R-factor	0.1844
Rwork	0.183
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.008
RMSD bond angle	0.899
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19rc4_4035)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.500	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.121	2.151
Rmeas	0.123	2.200
Rpim	0.024	0.457
Number of reflections	39314	3865
<I/σ(I)>	23.81	1.34
Completeness [%]	99.9	99.79
Redundancy	26.3	22.9
CC(1/2)	1.000	0.690

Crystallization Conditions

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