9R3B

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

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8731
Spacegroup name	I 4 2 2
Unit cell lengths	154.808, 154.808, 128.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.950 - 2.150
R-factor	0.1829
Rwork	0.181
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.907
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]	48.950	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.107	1.934
Rmeas	0.114	2.042
Rpim	0.037	0.636
Number of reflections	42480	4151
<I/σ(I)>	12.77	1.06
Completeness [%]	99.8
Redundancy	8.9
CC(1/2)	0.999	0.506

Crystallization Conditions

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