7O51

Structure of thaumatin determined at SwissFEL using native-SAD at 6.02 keV with photon energy bandwidth of 2.15% and XGANDALF

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	2019-05-01
Detector	PSI JUNGFRAU 16M
Wavelength(s)	2.059
Spacegroup name	P 41 21 2
Unit cell lengths	58.520, 58.520, 151.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.140 - 2.200
R-factor	0.1549
Rwork	0.153
R-free	0.19660
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	CrystFEL (1.18.2_3874)
Data scaling software	CrystFEL (1.18.2_3874)
Phasing software	SHARP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.800	2.250
High resolution limit [Å]	2.200	2.200
Number of reflections	25539	1738
<I/σ(I)>	15.82	1.18
Completeness [%]	100.0	100
Redundancy	418
CC(1/2)	0.999	0.501

Crystallization Conditions

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