8F01

Thaumatin Anomalous Dataset at 293 K and 7.1 keV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	293
Detector technology	PIXEL
Collection date	2020-01-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.7462
Spacegroup name	P 41 21 2
Unit cell lengths	58.960, 58.960, 151.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.346 - 1.800
Rwork	0.141
R-free	0.16070
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.423
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELXCD
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.346	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.046	0.481
Rpim	0.019	0.044
Number of reflections	25629	1386
<I/σ(I)>	20.6
Completeness [%]	99.5	93.8
Redundancy	7.3	2.7
CC(1/2)	0.999	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	298	5 uL 24% potassium/sodium phosphate, 15% ethylene glycol, 0.1 M Bis-Tris, pH 6.6 + 5 uL 20mg/mL thaumatin in distilled water