9ER0

53fs pulse duration 50uJ pulse energy thaumatin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SwissFEL ARAMIS BEAMLINE ESC
Synchrotron site	SwissFEL ARAMIS
Beamline	ESC
Temperature [K]	293
Detector technology	PIXEL
Collection date	2023-09-05
Detector	PSI JUNGFRAU 8M
Wavelength(s)	1.0306
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	32.000 - 1.440
Rwork	0.165
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.840
Data reduction software	CrystFEL (10.2)
Data scaling software	CrystFEL (10.2)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.000	1.470
High resolution limit [Å]	1.440	1.440
Number of reflections	49611	2416
<I/σ(I)>	4.98
Completeness [%]	100.0
Redundancy	195.7
CC(1/2)	0.954	0.370

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	100 mg of thaumatin (Sigma-T7638) was dissolved in 1 ml of MiniQ water, reaching a concentration of 100 mg/ml with solutions vortexed to ensure complete dissolution. Subsequently, 200 uL of the thaumatin solution was mixed with 200 ul of 1.6 M (Na, K, tartrate) crystallization solution