6B50

Schistosoma mansoni (Blood Fluke) Sulfotransferase/Oxamniquine Complex, T157S Mutant

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	CCD
Collection date	2014-08-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	140.188, 39.401, 53.816
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.816 - 1.870
R-factor	0.1972
Rwork	0.194
R-free	0.23320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5byk
RMSD bond length	0.009
RMSD bond angle	1.202
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	140.190	1.970
High resolution limit [Å]	1.870	1.870
Rpim	0.046	0.442
Number of reflections	25205	3574
<I/σ(I)>	15.3	2
Completeness [%]	99.0	98
Redundancy	7	7.3

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