9RGC

Recombinant Human Butyrylcholinesterase in complex with LP1488 (7-[(4-{[(3,4-dimethoxybenzyl)(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-2H-chromen-2-one)

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	154.928, 154.928, 127.618
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.990 - 2.360
R-factor	0.1738
Rwork	0.172
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.914
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]	48.990	2.430
High resolution limit [Å]	2.360	2.360
Rmerge	0.215	1.372
Rmeas	0.232	1.498
Rpim	0.085	0.578
Number of reflections	32023	2645
<I/σ(I)>	8.38	1.65
Completeness [%]	99.6	99.92
Redundancy	6.9	6.2
CC(1/2)	0.994	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Ammonium sulfate