6H9A

Crystal structure of anaerobic ergothioneine biosynthesis enzyme from Chlorobium limicola in complex with natural substrate trimethyl histidine.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978000
Spacegroup name	P 21 21 2
Unit cell lengths	76.550, 178.240, 43.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.935 - 2.831
R-factor	0.1886
Rwork	0.187
R-free	0.21740
RMSD bond length	0.002
RMSD bond angle	0.408
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.120	2.880
High resolution limit [Å]	2.831	2.831
Number of reflections	14808
<I/σ(I)>	6.2	2
Completeness [%]	99.9
Redundancy	7.2
CC(1/2)	0.972	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	PEG 3350, lithium sulfate