6S1E

Structure of thaumatin determined at SwissFEL using native-SAD at 6.06 keV from all available diffraction patterns

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SwissFEL ARAMIS BEAMLINE ESA
Synchrotron site	SwissFEL ARAMIS
Beamline	ESA
Temperature [K]	297
Detector technology	PIXEL
Collection date	2018-08-12
Detector	PSI JUNGFRAU 1M
Wavelength(s)	2.046
Spacegroup name	P 41 21 2
Unit cell lengths	58.320, 58.320, 150.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.154 - 1.950
R-factor	0.1452
Rwork	0.144
R-free	0.16810
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.817
Data reduction software	CrystFEL (0.8.0)
Data scaling software	CrystFEL (0.8.0)
Phasing software	CRANK2
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.390	2.000
High resolution limit [Å]	1.950	1.950
Number of reflections	36026	2384
<I/σ(I)>	23.96
Completeness [%]	100.0
Redundancy	1149

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7	293	1.6 M potassium sodium tartrate tetrahydrate, 100 mM Na-HEPES