2XQI

X-ray Structure of human butyrylcholinesterase inhibited by racemic CVX

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
Collection date	2009-10-04
Detector	ADSC QUANTUM 4
Spacegroup name	I 4 2 2
Unit cell lengths	155.150, 155.150, 128.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.060 - 2.600
R-factor	0.18786
Rwork	0.185
R-free	0.24735
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.020
RMSD bond angle	1.877
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]	49.100	2.900
High resolution limit [Å]	2.600	2.600
Rmerge	0.150	0.480
Number of reflections	23438
<I/σ(I)>	9.9	4.12
Completeness [%]	96.0	97.7
Redundancy	9.5	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	298	AMMONIUM SULFATE 2.1 M, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID 0.1 M, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K.