2XQJ

X-ray Structure of human butyrylcholinesterase inhibited by pure enantiomer VX-(R)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-07
Detector	ADSC CCD
Spacegroup name	I 4 2 2
Unit cell lengths	155.820, 155.820, 128.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.270 - 2.400
R-factor	0.17002
Rwork	0.168
R-free	0.22291
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.022
RMSD bond angle	1.976
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.300	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.080	0.390
Number of reflections	31042
<I/σ(I)>	19.9	6.2
Completeness [%]	99.9	99.9
Redundancy	9.2	9.7

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 .