6ZWI

Human butyrylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide)

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	2020-07-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	I 4 2 2
Unit cell lengths	154.300, 154.300, 127.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.790 - 1.850
R-factor	0.1885
Rwork	0.188
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.016
RMSD bond angle	1.267
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.790	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.101
Number of reflections	65496	6485
<I/σ(I)>	29.97
Completeness [%]	100.0
Redundancy	51.4
CC(1/2)	1.000	0.310

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Ammonium sulfate, 2-(N-Morpholino)-ethanesulfonic acid, pH 6.5,