6N8U

DRAFT model of Schistosoma japonicum Glutathione S-transferase expression tag

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	PIXEL
Collection date	2018-11-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	93.917, 102.772, 48.788
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.960 - 1.960
R-factor	0.2142
Rwork	0.212
R-free	0.25640
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.645
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.960	46.960	2.010
High resolution limit [Å]	1.960	8.980	1.960
Rmerge	0.111	0.052	1.239
Rmeas	0.121	0.056	1.343
Rpim	0.047	0.022	0.514
Total number of observations	227858	2536	15593
Number of reflections	34664	438	2328
<I/σ(I)>	11.2	37.4	1.3
Completeness [%]	99.9	99.3	98.9
Redundancy	6.6	5.8	6.7
CC(1/2)	0.998	0.999	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	25% PEG3350, 0.1M sodium acetate