3V87

Thaumatin by Classical Hanging Drop Vapour Diffusion after 1.81 MGy X-Ray dose at ESRF ID29 beamline (Worst 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	57.870, 57.870, 150.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.480 - 2.300
R-factor	0.1848
Rwork	0.182
R-free	0.24772
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ald
RMSD bond length	0.021
RMSD bond angle	1.804
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]	54.001	45.840	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.038	0.095
Number of reflections	11933
<I/σ(I)>	47.7	14.2	7.8
Completeness [%]	98.7	99.5	97.8
Redundancy	14.2	12	14.7

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