9GCR

Human Butyrylcholinesterase in complex with N1,N1-dimethyl-N2-(6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyridazin-3-yl)ethane-1,2-diamine

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-31
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97625
Spacegroup name	I 4 2 2
Unit cell lengths	153.926, 153.926, 127.471
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.090 - 2.840
R-factor	0.1748
Rwork	0.171
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.071
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.090	3.020
High resolution limit [Å]	2.840	2.840
Rmerge	0.192	1.436
Rmeas	0.201	1.501
Rpim	0.057	0.429
Number of reflections	18355	2986
<I/σ(I)>	9.98	1.79
Completeness [%]	99.8	99.07
Redundancy	12.2	11.8
CC(1/2)	0.995	0.674

Crystallization Conditions

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