6FNR

Ergothioneine-biosynthetic methyltransferase EgtD in complex with chlorohistidine

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	71.153, 79.211, 136.316
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.806 - 1.830
R-factor	0.1586
Rwork	0.157
R-free	0.18260
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	PDBID 4PIM
RMSD bond length	0.006
RMSD bond angle	1.010
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]	49.340	49.340	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.112	0.049	1.265
Rmeas	0.117	0.052	1.340
Rpim	0.032	0.015	0.428
Number of reflections	71952	677	4048
<I/σ(I)>	16.6
Completeness [%]	99.7	99.5	95.7
Redundancy	12.9	10.5	9.3
CC(1/2)	0.999	0.998	0.622

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