6QAC

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

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 PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	154.113, 154.113, 127.619
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.064 - 2.771
R-factor	0.1876
Rwork	0.184
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.010
RMSD bond angle	1.188
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]	108.974	2.870
High resolution limit [Å]	2.771	2.771
Rmerge	0.107	0.809
Rmeas	0.115	0.868
Rpim	0.040	0.309
Number of reflections	19813	1968
<I/σ(I)>	16.22	2.53
Completeness [%]	99.8	99.95
Redundancy	7.9	7.7
CC(1/2)	0.998	0.861

Crystallization Conditions

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