6FNT

Ergothioneine-biosynthetic methyltransferase EgtD in complex with pyrrolidinohistidine

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	71.768, 77.535, 139.045
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.982 - 1.900
R-factor	0.172
Rwork	0.170
R-free	0.20710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4pim
RMSD bond length	0.004
RMSD bond angle	0.876
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]	49.250	49.250	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.085	0.030	1.382
Rmeas	0.089	0.031	1.434
Rpim	0.024	0.009	0.382
Number of reflections	61947	656	3955
<I/σ(I)>	19.7
Completeness [%]	100.0	99.2	100
Redundancy	13.3	10.5	13.8
CC(1/2)	0.999	0.999	0.825

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