9I03

Structure of recombinant human butyrylcholinesterase in complex with (R)-N-((1-benzylpyrrolidin-3-yl)methyl)-N-methylnaphthalene-2-sulfonamide

This is a non-PDB format compatible entry.

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	2023-12-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 4 2 2
Unit cell lengths	153.600, 153.600, 127.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.960 - 2.560
R-factor	0.188
Rwork	0.185
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.009
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]	48.960	2.654
High resolution limit [Å]	2.560	2.560
Rmerge	0.113	1.391
Rmeas	0.122	1.502
Rpim	0.044	0.551
Number of reflections	24153	2387
<I/σ(I)>	13.31	1.3
Completeness [%]	97.7	98.35
Redundancy	7.1	7.1
CC(1/2)	0.998	0.507

Crystallization Conditions

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