7AMZ

Crystal structure of human Butyrylcholinesterase in complex with N-((2S,3R)-4-((2,2-dimethylpropyl)amino)-3-hydroxy-1-phenylbutan-2-yl)-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	2020-06-06
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.98012
Spacegroup name	I 4 2 2
Unit cell lengths	154.350, 154.350, 128.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.810 - 2.250
R-factor	0.1981
Rwork	0.197
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.010
RMSD bond angle	0.969
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_3965)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.810	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.177	2.804
Rmeas	0.181	2.860
Rpim	0.035	0.560
Number of reflections	36839	3619
<I/σ(I)>	16.76	1.68
Completeness [%]	99.9	99.81
Redundancy	26.7	26
CC(1/2)	0.999	0.666

Crystallization Conditions

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