5BYJ

Schistosoma mansoni (Blood Fluke) Sulfotransferase/R-oxamniquine Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-06
Detector	PSI PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	140.542, 39.237, 54.009
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.820 - 1.800
R-factor	0.1756
Rwork	0.173
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mua
RMSD bond length	0.007
RMSD bond angle	1.054
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.820	1.900
High resolution limit [Å]	1.800	1.800
Rmerge		0.652
Number of reflections	28003
<I/σ(I)>	15.3	2.1
Completeness [%]	98.7	98.5
Redundancy	4.2	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	1.0 M sodium citrate, 0.1 M sodium cacodylate pH 6.5