9GCQ

Human Butyrylcholinesterase in complex with N1,N1-dimethyl-N2-(6-(naphthalen-2-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	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98011
Spacegroup name	I 4 2 2
Unit cell lengths	154.740, 154.740, 127.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.930 - 2.620
R-factor	0.1807
Rwork	0.178
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.933
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]	48.930	2.740
High resolution limit [Å]	2.620	2.620
Rmerge	0.139	1.570
Rmeas	0.144	1.631
Rpim	0.038	0.440
Number of reflections	23190	5101
<I/σ(I)>	14.13	1.57
Completeness [%]	99.1	93.02
Redundancy	14	13
CC(1/2)	0.999	0.720

Crystallization Conditions

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