8QTW

Structure of human butyrylcholinesterase with (3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl)(methyl)carbamoylated Ser198

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.885603
Spacegroup name	I 4 2 2
Unit cell lengths	154.231, 154.231, 127.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.190 - 2.240
R-factor	0.1799
Rwork	0.178
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.959
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]	55.190	2.320
High resolution limit [Å]	2.240	2.240
Rmerge	0.054	0.686
Rmeas	0.058	0.736
Rpim	0.021	0.261
Number of reflections	36701	3644
<I/σ(I)>	19.79	2.47
Completeness [%]	98.5	99.21
Redundancy	7.5	7.7
CC(1/2)	0.999	0.887

Crystallization Conditions

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