9I02

Structure of recombinant human butyrylcholinesterase in complex with (S)-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	154.670, 154.670, 127.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.150 - 2.580
R-factor	0.1825
Rwork	0.179
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.031
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]	49.150	2.672
High resolution limit [Å]	2.580	2.580
Rmerge	0.141
Rmeas	0.151
Rpim	0.054
Number of reflections	23919	2276
<I/σ(I)>	10.21
Completeness [%]	97.2	94.28
Redundancy	7.4	7.4
CC(1/2)	0.997	0.469

Crystallization Conditions

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