4X8E

Ergothioneine-biosynthetic sulfoxide synthase EgtB in complex with N,N,N-trimethyl-histidine

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	2014-04-09
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	135.241, 135.241, 142.043
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.970 - 1.600
R-factor	0.1454
Rwork	0.144
R-free	0.16280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x8b
RMSD bond length	0.010
RMSD bond angle	1.307
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.970	48.970	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.080	0.021	1.835
Rpim	0.016	0.004	0.363
Total number of observations	4581822	29919	223195
Number of reflections	172557
<I/σ(I)>	32	134.6	2.3
Completeness [%]	100.0	99.5	100
Redundancy	26.6	24.4	26.4
CC(1/2)	1.000	1.000	0.748

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