8AM1

Human butyrylcholinesterase in complex with zinc and N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-10
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	I 4 2 2
Unit cell lengths	154.910, 154.910, 134.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	109.540 - 2.530
R-factor	0.1898
Rwork	0.188
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.009
RMSD bond angle	0.975
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]	109.540	2.620
High resolution limit [Å]	2.530	2.530
Rmerge	0.095	1.107
Rmeas	0.099
Rpim	0.031	0.348
Number of reflections	27493	4575
<I/σ(I)>	19.94
Completeness [%]	99.9	99.93
Redundancy	10.6	11.1
CC(1/2)	0.999	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	AMMONIUM SULFATE 2.1 M, 2-(N-MORPHOLINO)- ETHANESULFONIC ACID 0.1 M