6FNQ

Ergothioneine-biosynthetic methyltransferase EgtD in complex with N,N,N-trimethylhistidine (hercynine)

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	2014-10-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	71.040, 79.377, 136.045
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.333 - 1.750
R-factor	0.1534
Rwork	0.152
R-free	0.17870
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	PDBID 4PIM
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.330	49.330	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.140	0.030	1.624
Rmeas	0.145	0.032	1.685
Rpim	0.039	0.009	0.448
Total number of observations	1046638	7539	58915
Number of reflections	78334	649	4258
<I/σ(I)>	15.3	58.2	1.9
Completeness [%]	100.0	99.3	100
Redundancy	13.4	11.6	13.8
CC(1/2)	0.999	1.000	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	18% (w/v) PEG 8000, 20% (v/v) glycerol, 0.16 M Mg-Acetate, 0.08 M Na-Cacodylate