4MUA

Schistosoma mansoni (Blood Fluke) Sulfotransferase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	200
Detector technology	IMAGE PLATE
Collection date	2013-01-11
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	139.580, 39.581, 53.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.970 - 1.950
R-factor	0.1824
Rwork	0.177
R-free	0.23310
Structure solution method	SIRAS
RMSD bond length	0.007
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHARP
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.970	2.060
High resolution limit [Å]	1.950	1.950
Number of reflections	21569
<I/σ(I)>	9.4	2.1
Completeness [%]	96.3	85.4
Redundancy	2.7	2.4

Crystallization Conditions

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