4X8D

Ergothioneine-biosynthetic sulfoxide synthase EgtB in complex with N,N-dimethyl-histidine and gamma-glutamyl-cysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	135.292, 135.292, 141.293
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.830 - 1.980
R-factor	0.1516
Rwork	0.150
R-free	0.17270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x8b
RMSD bond length	0.006
RMSD bond angle	1.045
Data reduction software	XDS
Data scaling software	Aimless (0.3.8)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.830	47.830	2.010
High resolution limit [Å]	1.980	10.840	1.980
Rmerge	0.149	0.040	1.267
Rpim	0.042	0.012	0.368
Total number of observations	1216498	7158	56796
Number of reflections	91436
<I/σ(I)>	13.4	36.8	2.1
Completeness [%]	100.0	98.7	100
Redundancy	13.3	10.9	12.7
CC(1/2)	0.998	0.999	0.740

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