6SXY

STRUCTURE OF S192A-ESTER-HYDROLASE EH3 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY) COMPLEXED WITH METHYL (2S)-2-PHENYLPROPANOATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97924
Spacegroup name	C 1 2 1
Unit cell lengths	184.073, 51.707, 70.244
Unit cell angles	90.00, 93.76, 90.00

Refinement procedure

Resolution	45.960 - 2.060
R-factor	0.1937
Rwork	0.192
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sxp
RMSD bond length	0.006
RMSD bond angle	1.483
Data reduction software	XDS
Data scaling software	Aimless (1.11.12)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.960	2.120
High resolution limit [Å]	2.060	2.060
Rmerge	0.137	0.573
Rpim	0.066	0.286
Number of reflections	40816	3159
<I/σ(I)>	8.9
Completeness [%]	99.4	99.8
Redundancy	5.4	5.4
CC(1/2)	0.986	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	29% PEG3000, 0.2M MgCl2.6H20, 0.1M Bis-Tris pH 6.5