3VCJ

Thaumatin by LB Hanging Drop Vapour Diffusion after 9.05 MGy X-Ray dose at ESRF ID29 beamline (Best Case)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-09-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97633
Spacegroup name	P 41 21 2
Unit cell lengths	57.953, 57.953, 150.496
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.080 - 2.300
R-factor	0.18204
Rwork	0.179
R-free	0.23777
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ald
RMSD bond length	0.022
RMSD bond angle	1.784
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.082	40.979	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.033	0.407
Number of reflections	12082
<I/σ(I)>	25.5	17.1	1.9
Completeness [%]	100.0	99.9	100
Redundancy	14.1	12.5	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	6 uL protein solution containing 18 mg/mL thaumatin in 100 mM ADA disodium salt buffer, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K