9R9D

Recombinant human butyrylcholinesterase in complex with N-(2-methoxyethyl)-N-{[1-(prop-2-yn-1-yl)pyrrolidin-3-yl]methyl}naphthalene-2-carboxamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9655
Spacegroup name	I 4 2 2
Unit cell lengths	153.408, 153.408, 127.609
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.320 - 2.160
R-factor	0.1791
Rwork	0.177
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.932
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]	41.320	2.220
High resolution limit [Å]	2.160	2.160
Rmerge	0.123	0.894
Rmeas	0.139	1.007
Rpim	0.063	0.455
Number of reflections	39490	2554
<I/σ(I)>	8.77	1.46
Completeness [%]	95.5	89.84
Redundancy	4.5	4.5
CC(1/2)	0.995	0.533

Crystallization Conditions

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