3DJY

Nonaged Form of Human Butyrylcholinesterase Inhibited by Tabun

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
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	I 4 2 2
Unit cell lengths	156.580, 156.580, 127.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.380 - 2.100
R-factor	0.212
Rwork	0.211
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.749
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			2.200
High resolution limit [Å]	2.100	5.000	2.100
Rmerge	0.063	0.020	0.505
Number of reflections	45888	3573	5935
<I/σ(I)>	22.01	72.9	4.4
Completeness [%]	99.0	97.4	99.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	2.1 M Ammonium sulfate, 100 mM MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K