4DIZ

Thaumatin I by Classical Hanging Drop Method at 1.98A resolution for Unique Water Distribution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97633
Spacegroup name	P 41 21 2
Unit cell lengths	57.750, 57.750, 149.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.760 - 1.980
R-factor	0.1729
Rwork	0.171
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.893
Data reduction software	MOSFLM
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]	53.893	53.893	2.090
High resolution limit [Å]	1.980	6.260	1.980
Rmerge		0.039	0.375
Total number of observations		8111	35482
Number of reflections	18557
<I/σ(I)>	17.5	14.6	1.9
Completeness [%]	100.0	99.9	100
Redundancy	13.1	11.5	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1