3DZR

Thaumatin by Classical hanging drop method before high X-Ray dose on ESRF ID29 beamline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9787
Spacegroup name	P 41 21 2
Unit cell lengths	57.814, 57.814, 150.196
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.830 - 1.510
R-factor	0.138
Rwork	0.137
R-free	0.15300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rqw
RMSD bond length	0.005
RMSD bond angle	1.105
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.955	1.590
High resolution limit [Å]	1.510	1.510
Rmerge	0.077	0.105
Total number of observations		45471
Number of reflections	41007
<I/σ(I)>		6.2
Completeness [%]	100.0	100
Redundancy	7.6	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100mM ADA, 1M Na/K-tartrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K