6EQQ

Human butyrylcholinesterase in complex with huprine 19

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	2014-10-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	I 4 2 2
Unit cell lengths	154.297, 154.297, 134.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.128 - 2.400
R-factor	0.172128929647
Rwork	0.171
R-free	0.19568
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.003
RMSD bond angle	0.629
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.130	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.094	0.922
Rmeas	0.099	0.977
Rpim	0.032	0.321
Number of reflections	31862	3154
<I/σ(I)>	17.14	2.21
Completeness [%]	99.9	100
Redundancy	9.5	9.1
CC(1/2)	0.999	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES buffer, 2.1 M Ammonium sulfate