7BGC

human butyrylcholinesterase in complex with a tacrine-methylanacardate hybrid inhibitor

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	2020-03-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9789
Spacegroup name	I 4 2 2
Unit cell lengths	154.400, 154.400, 128.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.800 - 2.400
R-factor	0.2047
Rwork	0.203
R-free	0.24710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.010
RMSD bond angle	1.109
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.800	2.486
High resolution limit [Å]	2.400	2.400
Number of reflections	30505	3009
<I/σ(I)>	10.34
Completeness [%]	99.8
Redundancy	49.3
CC(1/2)	0.999	0.172

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES PH 6.5, 2.1 M AMMONIUM SULFATE