9EQU

24fs pulse duration 100uJ 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	21.530 - 1.300
R-factor	0.191
Rwork	0.190
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.855
Data reduction software	CrystFEL (10.2)
Data scaling software	CrystFEL (10.2)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.000	1.290
High resolution limit [Å]	1.270	1.270
Number of reflections	71976	3542
<I/σ(I)>	5.07
Completeness [%]	100.0
Redundancy	295.1
CC(1/2)	0.963	0.353

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