9QXY

SSX structure of Thaumatin grown in microfluidic droplets

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, 152.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.073 - 1.600
Rwork	0.146
R-free	0.17580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.677
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	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	36626	1791
<I/σ(I)>	7.1	0.5
Completeness [%]	100.0	100
Redundancy	224.12	94.16
CC(1/2)	0.990	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROFLUIDIC	6.5	294	Crystals were grown in a droplet microfluidic device 50 x 40 micron (w x h) with a QX200 oil flow rate of 22.5 uL/min, a crystallisation condition flow rate of 6 uL/min and a thaumatin flow rate of 1.5 uL/min resulting in 81 pL droplets. Thaumatin from Thaumatococcus danielii (T7639, Sigma-Aldrich) was dissolved in milliQ water to a final concentration of 50 mg/mL The crystallisation condition was 40% (w/v) sodium potassium tartrate, 0.1 M bis-Tris propane pH 6.5.