4ZXR

Structure of Thaumatin wrapped in graphene within vacuum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	295
Detector technology	PIXEL
Collection date	2014-11-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	59.079, 59.079, 151.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.780 - 1.920
R-factor	0.1476
Rwork	0.146
R-free	0.17480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1KWN
RMSD bond length	0.022
RMSD bond angle	2.182
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.780	41.780	1.970
High resolution limit [Å]	1.920	9.010	1.920
Rmerge	0.059	0.030	0.580
Rpim	0.034	0.018	0.341
Total number of observations	73107	712	4986
Number of reflections	20125
<I/σ(I)>	10.6	29.6	2
Completeness [%]	95.9	83.6	98.8
Redundancy	3.6	3.4	3.6
CC(1/2)	0.998	0.999	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	Commercial thaumatin from Thaumatococcus danielli (Sigma-Aldrich) was resuspended in Milli-Q water to a concentration of 40 mg/mL. Sitting drops were made by mixing 4 uL of protein solution and 2 uL of reservoir solution [50 mM N-(2-Acetamido)iminodiacetic acid(ADA) pH 6.8, 600 mM potassium sodium tartrate and 20 % (v/v) Glycerol] and equilibrated against 500 uL of reservoir solution at 293K.