4BDS

Human butyrylcholinesterase in complex with tacrine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-11
Detector	ADSC QUANTUM 4
Spacegroup name	I 4 2 2
Unit cell lengths	155.660, 155.660, 127.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.904 - 2.100
R-factor	0.1765
Rwork	0.175
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.009
RMSD bond angle	1.135
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.900	2.400
High resolution limit [Å]	2.100	2.100
Rmerge	0.070	0.420
Number of reflections	45776
<I/σ(I)>	18.4	4.8
Completeness [%]	99.8	99.9
Redundancy	6.4	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	293	0.1 M MES PH 6.5, 2.1 M AMMONIUM SULFATE, 293 K