7Q1O

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

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 EIGER X 16M
Wavelength(s)	0.9786
Spacegroup name	I 4 2 2
Unit cell lengths	154.810, 154.810, 135.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.290 - 2.650
R-factor	0.1717
Rwork	0.170
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.009
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]	43.290	2.745
High resolution limit [Å]	2.650	2.650
Rmerge	0.111	1.543
Rmeas	0.113	1.574
Rpim	0.022	0.304
Number of reflections	24135	2356
<I/σ(I)>	28.83	2.37
Completeness [%]	99.8	99.12
Redundancy	27	25.9
CC(1/2)	1.000	0.820

Crystallization Conditions

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