6UUX

Schistosoma mansoni (Blood Fluke) Sulfotransferase/Hycanthone Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-08-26
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	139.620, 39.300, 54.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.290 - 1.500
R-factor	0.1708
Rwork	0.169
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5byk
RMSD bond length	0.007
RMSD bond angle	1.008
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]	39.300	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.115	1.429
Rmeas	0.119	1.499
Rpim	0.028	0.447
Number of reflections	48756	7017
<I/σ(I)>	15.1	1.8
Completeness [%]	100.0	100
Redundancy	17.7	10.7
CC(1/2)	0.999	0.382

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