4PIN

Ergothioneine-biosynthetic methyltransferase EgtD in complex with N,N-dimethylhistidine

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	CCD
Collection date	2012-05-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	71.988, 74.757, 137.812
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.778 - 1.900
R-factor	0.2
Rwork	0.198
R-free	0.24060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pim
RMSD bond length	0.003
RMSD bond angle	0.790
Data scaling software	SCALA (3.3.21)
Phasing software	REFMAC
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.778	49.778	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.031	0.674
Rmeas	0.105
Rpim	0.047	0.017	0.335
Total number of observations	294015	9329	42418
Number of reflections	59396
<I/σ(I)>	10.9	29.7	2.3
Completeness [%]	100.0	99.2	100
Redundancy	5	4.6	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	293	1.6 M sodium phosphate, 0.4 M dipotassium phosphate, 0.1 M sodium phosphate citrate, pH 4.2