9EWU

Crystal structure of human butyrylcholinesterase in complex with (2R,3S)-1-[(cyclopropylmethyl)amino]-3-[(9H-fluoren-9-yl)amino]-4-phenylbutan-2-ol

This is a non-PDB format compatible entry.

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)	0.97856
Spacegroup name	I 4 2 2
Unit cell lengths	154.600, 154.600, 128.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.910 - 2.450
R-factor	0.1905
Rwork	0.188
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.910	2.538
High resolution limit [Å]	2.450	2.450
Rmerge	0.199	2.596
Rmeas	0.203	2.643
Rpim	0.040	0.499
Number of reflections	28852	2854
<I/σ(I)>	14.88	1.85
Completeness [%]	99.9	100
Redundancy	26.7	27.9
CC(1/2)	0.998	0.656

Crystallization Conditions

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