5KW3

T. danielli thaumatin at 278K, Data set 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	278
Detector technology	CCD
Collection date	2014-06-13
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.21549
Spacegroup name	P 41 21 2
Unit cell lengths	58.651, 58.651, 151.567
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.892 - 1.550
R-factor	0.145
Rwork	0.143
R-free	0.17930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rqw
RMSD bond length	0.019
RMSD bond angle	1.988
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.892	37.892	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge		0.039	0.682
Rmeas	0.116	0.049	0.917
Rpim	0.068	0.029	0.608
Total number of observations	72200	2772	3076
Number of reflections	32013
<I/σ(I)>	6.8	16.9	0.9
Completeness [%]	82.1	90.1	42.5
Redundancy	2.3	2.2	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	291	CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF WELL SOLUTION (0.9 M SODIUM/POTASSIUM TARTRATE, 0.2 M AMMONIUM SULFATE, 15% GLYCEROL, 25% PEG 8000, 100 MM HEPES PH 7.3) AND PROTEIN (35 MG/ML) IN THE SITTING DROP FORMAT.