6SAM

Structure of human butyrylcholinesterase in complex with 1-(2,3-dihydro-1H-inden2-yl)piperidin-3-yl N-phenyl carbamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97857
Spacegroup name	I 4 2 2
Unit cell lengths	154.280, 154.280, 127.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.500 - 2.500
Rwork	0.188
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.009
RMSD bond angle	0.929
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3546)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.500	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.080	0.869
Rmeas	0.084	0.910
Rpim	0.024	0.269
Number of reflections	26933	2651
<I/σ(I)>	20.82
Completeness [%]	99.9	99.85
Redundancy	12.1	11.4
CC(1/2)	0.999	0.750

Crystallization Conditions

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