9HH0

Crystal structure of recombinant soman-aged swine butyrylcholinesterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-05
Detector	MAR CCD 300 mm
Wavelength(s)	0.872600
Spacegroup name	P 41
Unit cell lengths	124.692, 124.692, 175.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	124.690 - 2.660
R-factor	0.1974
Rwork	0.195
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.580
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	124.700	2.700
High resolution limit [Å]	2.660	2.660
Rmerge	0.153	1.311
Rmeas	0.178	1.556
Rpim	0.091	0.824
Number of reflections	76253	2713
<I/σ(I)>	8.22	1.25
Completeness [%]	99.8	97.79
Redundancy	3.9	3.5
CC(1/2)	0.987	0.311

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350