8QTX

Structure of human butyrylcholinesterase with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-N-methyl-1H-indol-7-amine

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	2021-04-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	I 4 2 2
Unit cell lengths	154.639, 154.639, 127.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.220 - 2.120
R-factor	0.1799
Rwork	0.178
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.875
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]	49.220	2.196
High resolution limit [Å]	2.120	2.120
Rmerge	0.081	1.480
Rmeas	0.086	1.589
Rpim	0.029	0.560
Number of reflections	43198	4130
<I/σ(I)>	13.31	1.22
Completeness [%]	98.0	95.6
Redundancy	8.2	7.7
CC(1/2)	0.999	0.420

Crystallization Conditions

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