9QXW

SSX structure of Thaumatin grown in batch conditions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	293
Detector technology	PIXEL
Collection date	2025-02-09
Detector	PSI JUNGFRAU 4M
Wavelength(s)	1.072
Spacegroup name	P 41 21 2
Unit cell lengths	58.970, 58.970, 152.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.064 - 1.680
Rwork	0.169
R-free	0.19230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.218
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.970	1.710
High resolution limit [Å]	1.680	1.680
Number of reflections	31714	1541
<I/σ(I)>	6.4
Completeness [%]	100.0	100
Redundancy	412.89	265.02
CC(1/2)	0.987	0.425

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.5	294	Thaumatin from Thaumatococcus danielii (T7639, Sigma-Aldrich) was dissolved in milliQ water to a final concentration of 50 mg/mL. Thaumatin solution was mixed in a 1:1 ratio with a precipitant solution containing 40% (w/v) sodium potassium tartrate, 0.1 M bis-Tris propane pH 6.5 in a 1 mL Eppendorf tube at 21 degrees before vortexing for 10 seconds.