9SL9

Structure of recombinant human butyrylcholinesterase in complex with (2S, 3R)-2-(pyridin-3-ylmethyl)quinuclidin-3-yl phenylcarbamate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-07
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.9677
Spacegroup name	I 4 2 2
Unit cell lengths	154.466, 154.466, 127.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.850 - 2.690
R-factor	0.1787
Rwork	0.176
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.963
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.850	2.830
High resolution limit [Å]	2.690	2.690
Rmerge	0.204	1.277
Rmeas	0.219	1.367
Rpim	0.076	0.476
Number of reflections	21287	2999
<I/σ(I)>	7.3	1.45
Completeness [%]	97.7
Redundancy	7.8
CC(1/2)	0.994	0.487

Crystallization Conditions

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