7AWI

Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-benzyl-1H-indol-4-yl)oxy)ethyl)amino)methyl]piperidine-1-carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978564918041
Spacegroup name	I 4 2 2
Unit cell lengths	154.090, 154.090, 127.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.730 - 2.300
R-factor	0.1962
Rwork	0.195
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.009
RMSD bond angle	0.950
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]	48.730	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.158	2.855
Rmeas	0.161	2.907
Rpim	0.031	0.546
Number of reflections	34262	3372
<I/σ(I)>	15.36	1.52
Completeness [%]	99.9	99.85
Redundancy	27.4	27.9
CC(1/2)	0.999	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	Ammonium sulfate