7QBQ

Human butyrylcholinesterase in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	I 4 2 2
Unit cell lengths	154.606, 154.606, 127.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.460 - 2.490
R-factor	0.1958
Rwork	0.194
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.009
RMSD bond angle	0.977
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.460	2.584
High resolution limit [Å]	2.490	2.490
Rmerge	0.121	1.258
Rmeas	0.130	1.347
Rpim	0.044	0.463
Number of reflections	26212	2514
<I/σ(I)>	8.97	1.41
Completeness [%]	96.6
Redundancy	8.2
CC(1/2)	0.993	0.439

Crystallization Conditions

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