5KW0

T. danielli thaumatin at 100K, Data set 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
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	57.814, 57.814, 151.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.749 - 1.594
R-factor	0.1749
Rwork	0.173
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rqw
RMSD bond length	0.019
RMSD bond angle	2.012
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]	31.749	31.749	1.680
High resolution limit [Å]	1.593	5.040	1.593
Rmerge		0.022	3.129
Rmeas	0.068	0.026	3.720
Rpim	0.033	0.013	1.962
Total number of observations	142905	4755	15928
Number of reflections	34950
<I/σ(I)>	11.1	43.2	0.4
Completeness [%]	99.0	98.4	94.5
Redundancy	4.1	3.8	3.3

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.