7QHD

Human Butyrylcholinesterase in complex with (S)-1-(4-((2-(1H-indol-3-yl)ethyl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide

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	2021-11-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979184
Spacegroup name	I 4 2 2
Unit cell lengths	154.520, 154.520, 127.505
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.260 - 2.040
R-factor	0.1729
Rwork	0.171
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.008
RMSD bond angle	0.879
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]	77.260	2.113
High resolution limit [Å]	2.040	2.040
Rmerge	0.065	0.710
Rmeas	0.070	0.768
Rpim	0.026	0.287
Number of reflections	48566	4792
<I/σ(I)>	16.23	2.4
Completeness [%]	98.2	99.3
Redundancy	6.9	6.8
CC(1/2)	0.999	0.796

Crystallization Conditions

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