9P14

Thaumatin Room-Temperature In-Situ, Grown On-Site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE VMXi
Synchrotron site	Diamond
Beamline	VMXi
Temperature [K]	293
Detector technology	PIXEL
Collection date	2024-10-03
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	0.7749
Spacegroup name	P 41 21 2
Unit cell lengths	58.200, 58.200, 150.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.200 - 1.780
Rwork	0.159
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.143
Data reduction software	xia2.multiplex
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.200	54.280	1.820
High resolution limit [Å]	1.780	9.080	1.780
Rmerge	0.163	0.029	1.397
Rmeas	0.183	0.033	1.747
Rpim	0.078	0.015	1.023
Number of reflections	25718	25718	1435
<I/σ(I)>	7.9
Completeness [%]	99.9
Redundancy	8	6.4	4.5
CC(1/2)	0.997	1.000	0.337

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.59 M di-ammonium tartrate