4ZFL

Ergothioneine-biosynthetic Ntn hydrolase variant EgtC_C2A with natural substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	128.470, 69.363, 159.408
Unit cell angles	90.00, 94.67, 90.00

Refinement procedure

Resolution	49.308 - 1.700
R-factor	0.1452
Rwork	0.144
R-free	0.17080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zfj
RMSD bond length	0.009
RMSD bond angle	1.246
Data reduction software	XDS
Data scaling software	Aimless (0.2.14)
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.310	49.310	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.072	0.022	0.966
Rpim	0.029	0.009	0.397
Total number of observations	2062156	13779	99295
Number of reflections	299928
<I/σ(I)>	16.9	49.3	2.1
Completeness [%]	97.8	99	96.2
Redundancy	6.9	6.9	6.8
CC(1/2)	0.999	0.999	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M sodium citrate pH 5.2-5.4, 20% PEG 6000