6BEV

Human Single Domain Sulfurtranferase TSTD1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7293
Spacegroup name	P 1
Unit cell lengths	37.903, 40.246, 47.201
Unit cell angles	113.31, 90.20, 117.50

Refinement procedure

Resolution	23.403 - 1.043
R-factor	0.1304
Rwork	0.130
R-free	0.14410
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.981
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.403	23.403	1.110
High resolution limit [Å]	1.040	3.120	1.040
Rmerge	0.030	0.016	0.567
Rmeas	0.033	0.017	0.616
Total number of observations	703860
Number of reflections	101056	3916	15651
<I/σ(I)>	24.19	107.55	2.19
Completeness [%]	95.7	98.9	91.6
Redundancy	6.965	6.985	6.594
CC(1/2)	1.000	1.000	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.09 M sodium cacodylate, pH 6.5, 0.1 M sodium citrate