6QAA

Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(2-cycloheptylethyl)-3-(1H-indol-3-yl)propanamide

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	2018-10-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9724
Spacegroup name	I 4 2 2
Unit cell lengths	154.597, 154.597, 128.214
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.888 - 1.897
R-factor	0.178
Rwork	0.176
R-free	0.20810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1poi
RMSD bond length	0.008
RMSD bond angle	0.888
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]	48.890	1.965
High resolution limit [Å]	1.897	1.897
Rmerge	0.070	0.813
Rmeas	0.075	0.866
Rpim	0.025	0.294
Number of reflections	61234	6026
<I/σ(I)>	17.96	2.54
Completeness [%]	99.9	99.93
Redundancy	8.7	8.5
CC(1/2)	0.999	0.797

Crystallization Conditions

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