5FGT

Thaumatin solved by native sulphur-SAD using free-electron laser radiation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE CXI
Synchrotron site	SLAC LCLS
Beamline	CXI
Temperature [K]	293
Detector technology	PIXEL
Collection date	2014-07-15
Detector	CS-PAD CXI-2
Wavelength(s)	2.066
Spacegroup name	P 41 21 2
Unit cell lengths	58.600, 58.600, 151.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.1559
Rwork	0.152
R-free	0.18630
RMSD bond length	0.007
RMSD bond angle	0.987
Data reduction software	CrystFEL
Data scaling software	XSCALE
Phasing software	autoSHARP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.200
High resolution limit [Å]	2.100	2.100
Number of reflections	29350
<I/σ(I)>	17.02
Completeness [%]	100.0	100
Redundancy	660.2	236.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	0.8 M Na, K tartrate, 0.1 M Na Hepes pH 7.0