9R9E

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

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	154.403, 154.403, 127.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.720 - 2.180
R-factor	0.187
Rwork	0.185
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.898
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]	47.720	2.230
High resolution limit [Å]	2.180	2.180
Rmerge	0.137	1.880
Rmeas	0.148	2.034
Rpim	0.054	0.752
Number of reflections	39152	2740
<I/σ(I)>	10.93	1.11
Completeness [%]	96.4	94.1
Redundancy	7.2	7.1
CC(1/2)	0.997	0.405

Crystallization Conditions

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