6S1D

Structure of thaumatin determined at SwissFEL using native-SAD at 4.57 keV from 20,000 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)	2.713
Spacegroup name	P 41 21 2
Unit cell lengths	58.500, 58.500, 151.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.979 - 2.650
R-factor	0.1552
Rwork	0.153
R-free	0.19620
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.931
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]	35.710	2.710
High resolution limit [Å]	2.650	2.650
Number of reflections	14552	1066
<I/σ(I)>	11.14
Completeness [%]	100.0
Redundancy	125

Crystallization Conditions

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