8AM2

Human butyrylcholinesterase in complex with 2,2'-(((1E,1'E)-(2-phenylpyrimidine-4,6-diyl)bis(methaneylylidene))bis(hydrazin-1-yl-2-ylidene))bis(N,N,N-trimethyl-2-oxoethan-1-aminium)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.07252
Spacegroup name	I 4 2 2
Unit cell lengths	154.940, 154.940, 127.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.250 - 2.500
R-factor	0.1721
Rwork	0.170
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.008
RMSD bond angle	0.957
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.250	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.059	0.476
Rmeas	0.064	0.516
Rpim	0.024	0.196
Number of reflections	26526	2653
<I/σ(I)>	25.04	3.56
Completeness [%]	97.5	98.77
Redundancy	6.4	6.6
CC(1/2)	0.999	0.890

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