6BDQ

Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000074 (Compound 10a) 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	2013-12-13
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	139.447, 38.668, 54.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.762 - 1.830
R-factor	0.186
Rwork	0.184
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mua
RMSD bond length	0.006
RMSD bond angle	0.967
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]	46.480	1.930
High resolution limit [Å]	1.830	1.830
Rpim	0.039	0.426
Number of reflections	26567	3841
<I/σ(I)>	14.6	2
Completeness [%]	99.5	99.7
Redundancy	4.5	4.5

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