6ESY

Human butyrylcholinesterase in complex with thioflavine T

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	CCD
Collection date	2015-04-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97242
Spacegroup name	P 21 21 21
Unit cell lengths	74.270, 79.250, 228.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.350 - 2.800
R-factor	0.2086
Rwork	0.206
R-free	0.26150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dyw
RMSD bond length	0.007
RMSD bond angle	1.594
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.350	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.078	1.073
Rmeas	0.088	0.653
Rpim	0.040	1.264
Number of reflections	33783	3197
<I/σ(I)>	13.09	1.01
Completeness [%]	98.5	94.83
Redundancy	4.6	3.4
CC(1/2)	0.998	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	0.2 M AMMONIUM SULFATE, 12% POLYETHYLENE GLYCOL 4000