4DIY

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	57.710, 57.710, 149.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.860 - 1.980
R-factor	0.1726
Rwork	0.171
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	1.980
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]	53.860	53.859	2.090
High resolution limit [Å]	1.980	6.260	1.980
Rmerge		0.040	0.117
Total number of observations		8237	36343
Number of reflections	18511
<I/σ(I)>	33.6	12	5.8
Completeness [%]	100.0	99.8	100
Redundancy	13.6	11.8	13.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1