6T9S

Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9786
Spacegroup name	I 4 2 2
Unit cell lengths	154.140, 154.140, 127.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.430 - 2.700
Rwork	0.209
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.007
RMSD bond angle	0.853
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.430	2.797
High resolution limit [Å]	2.700	2.700
Rmerge	0.188	2.847
Rmeas	0.192	2.899
Rpim	0.037	0.543
Number of reflections	21379	2100
<I/σ(I)>	14.41	1.75
Completeness [%]	99.9	99.95
Redundancy	26.9	28.2
CC(1/2)	0.999	0.601

Crystallization Conditions

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