2WIG

NONAGED FORM OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY TABUN ANALOGUE TA4

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	2007-09-09
Detector	ADSC CCD
Spacegroup name	I 4 2 2
Unit cell lengths	155.010, 155.010, 126.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.090 - 2.150
R-factor	0.1906
Rwork	0.189
R-free	0.25296
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.018
RMSD bond angle	1.875
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	XDS
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.000	2.200
High resolution limit [Å]	2.150	2.150
Rmerge	0.080	0.290
Number of reflections	41918
<I/σ(I)>	25.8	4.3
Completeness [%]	99.7	99.7
Redundancy	7.2	7.2

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