9I4W

Structure of carbamoylated recombinant human butyrylcholinesterase by the biscarbamte 5-(1-hydroxy-2-(piperidin-1-yl)ethyl)-1,3-phenylene bis(piperidine-1-carboxylate)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 4 2 2
Unit cell lengths	154.666, 154.666, 127.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.710 - 2.440
R-factor	0.1892
Rwork	0.186
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.000
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]	16.710	2.530
High resolution limit [Å]	2.440	2.440
Rmerge	0.223	1.881
Rmeas	0.240	2.025
Rpim	0.084	0.717
Number of reflections	33715	3333
<I/σ(I)>	6.01	0.98
Completeness [%]	96.0
Redundancy	7.2
CC(1/2)	0.992	0.364

Crystallization Conditions

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