6BDR

Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000206 (Compound 9f) 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	CCD
Collection date	2014-08-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	141.271, 39.364, 53.627
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.919 - 1.660
R-factor	0.1501
Rwork	0.147
R-free	0.19770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mua
RMSD bond length	0.012
RMSD bond angle	1.315
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (dev_2919)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.919	1.750
High resolution limit [Å]	1.660	1.660
Rpim	0.040	0.456
Number of reflections	36148	5196
<I/σ(I)>	20.6	2
Completeness [%]	99.7	100
Redundancy	6.1	6.2

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