5TIW

Schistosoma haematobium (Blood Fluke) Sulfotransferase/Racemic 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	2014-02-05
Detector	PSI PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	69.670, 139.416, 49.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.708 - 1.660
R-factor	0.1757
Rwork	0.175
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tiv
RMSD bond length	0.013
RMSD bond angle	1.193
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	139.420	1.750
High resolution limit [Å]	1.660	1.660
Number of reflections	57835
<I/σ(I)>	21.9	2.1
Completeness [%]	99.8	99.9
Redundancy	7.2	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	0.06 M (magnesium chloride; calcium chloride), 0.1 M (Tris; bicine) pH 8.5, 37.5% (MPD; PEG 1000; PEG 3350)