9QPU

Structure of human butyrylcholinesterase inhibited by the Ellman's reaction product, 2-[(3-carboxy-4-nitrophenyl)disulfanyl]ethyl-trimethylazanium

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	2024-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9798
Spacegroup name	I 4 2 2
Unit cell lengths	155.062, 155.062, 127.645
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.160 - 2.500
R-factor	0.1862
Rwork	0.183
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.959
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.160	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.088	0.798
Rmeas	0.095	0.863
Rpim	0.034	0.319
Number of reflections	26412	2611
<I/σ(I)>	12.26	2.01
Completeness [%]	97.3	97.11
Redundancy	7.1	7.1
CC(1/2)	0.998	0.723

Crystallization Conditions

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