4ZFK

Ergothioneine-biosynthetic Ntn hydrolase EgtC with glutamine

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	2012-09-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	61.796, 109.993, 139.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.457 - 1.820
R-factor	0.1474
Rwork	0.146
R-free	0.17650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zfj
RMSD bond length	0.006
RMSD bond angle	1.057
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	MOLREP (11.0.05)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.440	46.440	1.850
High resolution limit [Å]	1.820	9.630	1.820
Rmerge	0.122	0.025	0.798
Rpim	0.069	0.016	0.445
Total number of observations	355388	2299	18637
Number of reflections	85790
<I/σ(I)>	11.5	34.1	2
Completeness [%]	99.9	96.7	99.9
Redundancy	4.1	3.5	4.2
CC(1/2)	0.995	0.999	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M sodium acetate pH 4.7, 50% ethylene glycol