9R3C

Recombinant human butyrylcholinesterase in complex with N-([(3S)-1-benzylpiperidin-3-yl]methyl)-N-(2-methoxyethyl)naphthalene-2-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9798
Spacegroup name	I 4 2 2
Unit cell lengths	154.864, 154.864, 127.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.180 - 2.310
R-factor	0.1919
Rwork	0.190
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.970
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]	49.180	2.393
High resolution limit [Å]	2.310	2.310
Rmerge	0.075	1.759
Rmeas	0.080	1.901
Rpim	0.029	0.697
Number of reflections	33283	3135
<I/σ(I)>	15.49	0.96
Completeness [%]	96.9	93.36
Redundancy	7.4	7.1
CC(1/2)	0.999	0.416

Crystallization Conditions

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