6B4Y

Schistosoma mansoni (Blood Fluke) Sulfotransferase/Oxamniquine Complex, F39Y Mutant

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	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9789
Spacegroup name	P 21 21 2
Unit cell lengths	140.217, 39.410, 53.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.108 - 1.950
R-factor	0.1885
Rwork	0.186
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5byk
RMSD bond length	0.009
RMSD bond angle	1.189
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]	140.220	2.060
High resolution limit [Å]	1.950	1.950
Rpim	0.038	0.402
Number of reflections	22010	3204
<I/σ(I)>	12	2.1
Completeness [%]	98.5	99.9
Redundancy	3.6	3.7

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