7AWG

Crystal structure of human butyrylcholinesterase in complex with (2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)(benzyl)amine

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	2018-07-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	I 4 2 2
Unit cell lengths	154.484, 154.484, 128.165
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.850 - 2.000
R-factor	0.174
Rwork	0.173
R-free	0.19740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.009
RMSD bond angle	1.031
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]	48.850	2.071
High resolution limit [Å]	2.000	2.000
Rmerge	0.061	0.833
Rmeas	0.065	0.890
Rpim	0.022	0.311
Number of reflections	52489	5171
<I/σ(I)>	21.39	2.49
Completeness [%]	99.9	100
Redundancy	8.3	8
CC(1/2)	1.000	0.798

Crystallization Conditions

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