6EP4

Human butyrylcholinesterase in complex with decamethonium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.934
Spacegroup name	I 4 2 2
Unit cell lengths	154.860, 154.860, 132.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.393 - 2.300
R-factor	0.180799621196
Rwork	0.179
R-free	0.21681
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.003
RMSD bond angle	0.626
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.400	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.053	0.378
Rmeas	0.056	0.417
Rpim	0.018	0.069
Number of reflections	35717	3390
<I/σ(I)>	29.63	4.82
Completeness [%]	99.3	95.9
Redundancy	9.1	5.5
CC(1/2)	0.999	0.939

Crystallization Conditions

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