9SL8

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

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 X 4M
Wavelength(s)	0.9677
Spacegroup name	I 4 2 2
Unit cell lengths	155.282, 155.282, 128.386
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.010 - 2.520
R-factor	0.1877
Rwork	0.185
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.989
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]	48.010	2.620
High resolution limit [Å]	2.520	2.520
Rmerge	0.146	1.187
Rmeas	0.158	1.278
Rpim	0.059	0.462
Number of reflections	26647	2926
<I/σ(I)>	10.44	1.64
Completeness [%]	99.3
Redundancy	6.8
CC(1/2)	0.997	0.650

Crystallization Conditions

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