6R6V

Structure of recombinant human butyrylcholinesterase in complex with a fluorescent coumarin-based probe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9724
Spacegroup name	I 4 2 2
Unit cell lengths	154.930, 154.930, 128.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.894 - 2.500
R-factor	0.1946
Rwork	0.192
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.900	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.078	0.638
Rmeas	0.084	0.688
Rpim	0.031	0.246
Number of reflections	27001	2689
<I/σ(I)>	14.58	2.55
Completeness [%]	99.0	99.67
Redundancy	6.5	6.8
CC(1/2)	0.998	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Ammonium sulfate