6QAB

Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	153.632, 153.632, 128.589
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.577 - 2.490
R-factor	0.1938
Rwork	0.192
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.006
RMSD bond angle	0.815
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.580	2.579
High resolution limit [Å]	2.490	2.490
Rmerge	0.119	1.445
Rmeas	0.128	1.544
Rpim	0.044	0.539
Number of reflections	27181	2692
<I/σ(I)>	13.33	1.17
Completeness [%]	99.8	99.93
Redundancy	8.1	8
CC(1/2)	0.997	0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Ammonium Sulfate MES pH 6.5