5KVZ

T. danielli thaumatin at 100K, Data set 3

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	57.671, 57.671, 151.176
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.880 - 1.592
R-factor	0.1708
Rwork	0.169
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rqw
RMSD bond length	0.020
RMSD bond angle	2.006
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]	31.700	31.700	1.680
High resolution limit [Å]	1.592	5.040	1.592
Rmerge		0.022	1.540
Rmeas	0.056	0.026	1.829
Rpim	0.027	0.013	0.963
Total number of observations	142507	4744	16074
Number of reflections	34819
<I/σ(I)>	13.5	44.4	0.8
Completeness [%]	99.1	98.6	95.2
Redundancy	4.1	3.8	3.4

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.