3ZEJ

Thaumatin structure determined at room temperature by in-situ diffraction in ChipX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	298
Detector technology	PIXEL
Collection date	2012-08-20
Detector	DECTRIS PILATUS 2M
Spacegroup name	P 41 21 2
Unit cell lengths	58.570, 58.570, 151.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.368 - 1.550
R-factor	0.1627
Rwork	0.161
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1KWN
RMSD bond length	0.006
RMSD bond angle	1.069
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	1.640
High resolution limit [Å]	1.550	1.550
Rmerge	0.110	0.590
Number of reflections	39090
<I/σ(I)>	11.04	2.3
Completeness [%]	99.1	99.8
Redundancy	7	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	6.5	293	THAUMATIN WAS CRYSTALLIZED AT 293 K BY COUNTER-DIFFUSION IN A CHIPX MICROFLUIDIC DEVICE. MICROFLUIDIC CHANNELS WERE FILLED WITH A 30 MG/ML THAUMATIN SOLUTION CONTAINING 0.3% BETA-OCTYL-GLUCOSIDE (M/V) TO FACILITATE SAMPLE LOADING BY CAPILLARITY. CRYSTALLANT RESERVOIRS WERE FILLED WITH 1.5 M SODIUM TARTRATE AND 0.1 M ADA PH 6.5.