7Q1N

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

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	2020-11-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9786
Spacegroup name	I 4 2 2
Unit cell lengths	154.260, 154.260, 127.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	109.100 - 2.350
R-factor	0.1787
Rwork	0.176
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.008
RMSD bond angle	0.920
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]	109.100	2.438
High resolution limit [Å]	2.354	2.354
Rmerge	0.164	2.438
Rmeas	0.167	2.486
Rpim	0.032	0.479
Number of reflections	31957	2942
<I/σ(I)>	14.06	1.37
Completeness [%]	99.1	91.56
Redundancy	26.8	25.2
CC(1/2)	0.998	0.615

Crystallization Conditions

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