4X8B

Ergothioneine-biosynthetic sulfoxide synthase EgtB, apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-14
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	2.066
Spacegroup name	P 43 21 2
Unit cell lengths	134.780, 134.780, 141.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.748 - 1.700
R-factor	0.1387
Rwork	0.138
R-free	0.15690
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.214
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	SHELXDE
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.750	48.750	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.118	0.028	1.578
Rpim	0.023	0.006	0.306
Total number of observations	3781286	24060	191591
Number of reflections	142371
<I/σ(I)>	24.6	87.1	2.7
Completeness [%]	100.0	99.4	100
Redundancy	26.6	23.5	27.5
CC(1/2)	1.000	1.000	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris/HCl pH 7-7.5, 6-12% PEG 8000, 0.2 M magnesium chloride
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris/HCl pH 7-7.5, 6-12% PEG 8000, 0.2 M magnesium chloride