7Q1M

Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	I 4 2 2
Unit cell lengths	154.770, 154.770, 127.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	109.400 - 2.790
R-factor	0.1757
Rwork	0.172
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.009
RMSD bond angle	0.947
Data reduction software	XDS (1.19.2_4158)
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.400	2.890
High resolution limit [Å]	2.791	2.791
Rmerge	0.170	1.633
Rmeas	0.174	1.671
Rpim	0.034	0.341
Number of reflections	19514	1825
<I/σ(I)>	19.52	2.22
Completeness [%]	99.4	94.39
Redundancy	26.4	21.9
CC(1/2)	0.999	0.717

Crystallization Conditions

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