6R6W

Structure of recombinant human butyrylcholinesterase in complex with a fluorescent NBD-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	2017-11-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972422
Spacegroup name	I 4 2 2
Unit cell lengths	154.220, 154.220, 127.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.700 - 2.474
R-factor	0.1844
Rwork	0.182
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15rc3_3435)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.700	2.562
High resolution limit [Å]	2.474	2.474
Rmerge	0.070	0.936
Rmeas	0.075	0.999
Rpim	0.027	0.346
Number of reflections	26287	2723
<I/σ(I)>	19.3
Completeness [%]	94.6	99.96
Redundancy	7.6	8.3
CC(1/2)	0.999	0.758

Crystallization Conditions

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