6QAE

Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine

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	2018-12-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0720
Spacegroup name	I 4 2 2
Unit cell lengths	153.744, 153.744, 126.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.812 - 2.487
R-factor	0.1995
Rwork	0.197
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.004
RMSD bond angle	0.710
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]	54.812	2.576
High resolution limit [Å]	2.487	2.487
Rmerge	0.074	0.843
Rmeas	0.078	0.898
Rpim	0.027	0.304
Number of reflections	26948	2645
<I/σ(I)>	19.09	2.44
Completeness [%]	99.9	100
Redundancy	8.3	8.5
CC(1/2)	0.999	0.823

Crystallization Conditions

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