6S1G

Structure of thaumatin determined at SwissFEL using native-SAD at 6.06 keV from 50,000 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	23.150 - 2.000
R-factor	0.1408
Rwork	0.139
R-free	0.16920
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.978
Data reduction software	CrystFEL (0.8.0)
Data scaling software	CrystFEL (0.8.0)
Phasing software	CRANK2
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.150	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	31191	2155
<I/σ(I)>	11.81
Completeness [%]	100.0
Redundancy	188

Crystallization Conditions

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