7QBR

Human butyrylcholinesterase in complex with (Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9763
Spacegroup name	I 4 2 2
Unit cell lengths	156.219, 156.219, 128.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.700 - 2.130
R-factor	0.1818
Rwork	0.180
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.009
RMSD bond angle	0.966
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.700	2.206
High resolution limit [Å]	2.130	2.130
Rmerge	0.138	2.409
Rmeas	0.147	2.556
Rpim	0.049	0.827
Number of reflections	44313	4113
<I/σ(I)>	9.35	0.8
Completeness [%]	99.0	93.39
Redundancy	9.35	8.8
CC(1/2)	0.997	0.384

Crystallization Conditions

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