4EKH

Final Thaumatin Structure for Radiation Damage Experiment at 100 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-22
Detector	ADSC QUANTUM 270
Wavelength(s)	0.917
Spacegroup name	P 41 21 2
Unit cell lengths	57.510, 57.510, 149.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.740 - 1.750
R-factor	0.1813
Rwork	0.180
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BUSTER (2.8.0)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.110	0.061	0.908
Number of reflections	37321
<I/σ(I)>	8.7
Completeness [%]	99.9	98.9	100
Redundancy	7	6.4	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	sodium potassium tartrate, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K