2XQF

X-ray Structure of human butyrylcholinesterase inhibited by racemic VX

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	2009-06-20
Detector	ADSC CCD
Spacegroup name	I 4 2 2
Unit cell lengths	155.110, 155.110, 128.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 2.100
R-factor	0.15003
Rwork	0.149
R-free	0.18934
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.030
RMSD bond angle	2.291
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	2.500
High resolution limit [Å]	2.100	2.100
Rmerge	0.060	0.290
Number of reflections	45286
<I/σ(I)>	22.3	7.9
Completeness [%]	99.2	98.5
Redundancy	9	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	AMMONIUM SULFATE 2.1 M, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID 0.1 M, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298.0K .