6UUY

Schistosoma haematobium (Blood Fluke) Sulfotransferase/Hycanthone Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	51.690, 73.210, 138.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.390 - 1.370
R-factor	0.1484
Rwork	0.148
R-free	0.17620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tiy
RMSD bond length	0.005
RMSD bond angle	0.904
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	138.790	1.440
High resolution limit [Å]	1.370	1.370
Rmerge	0.115	2.650
Rmeas	0.120	2.803
Rpim	0.034	0.900
Number of reflections	111426	16107
<I/σ(I)>	11.6	1.1
Completeness [%]	100.0	100
Redundancy	12.1	9.6
CC(1/2)	0.997	0.443

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.06 M magnesium chloride/calcium chloride, 0.1 M Tris/Bicine, pH 8.5, 37.5% MPD/PEG1000/PEG3350