5KW7

T. danielli thaumatin at 278K, Data set 4

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	58.671, 58.671, 151.573
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.893 - 1.550
R-factor	0.1497
Rwork	0.148
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rqw
RMSD bond length	0.019
RMSD bond angle	1.978
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]	37.893	37.893	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge		0.039	0.840
Rmeas	0.120	0.049	1.133
Rpim	0.070	0.029	0.754
Total number of observations	72162	2775	3059
Number of reflections	32009
<I/σ(I)>	6.4	16.5	0.7
Completeness [%]	82.0	90	42.4
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.