6SYA

STRUCTURE OF S192A-ESTER-HYDROLASE EH3 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY) COMPLEXED WITH METHYL (2R)-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	184.098, 51.171, 70.437
Unit cell angles	90.00, 93.96, 90.00

Refinement procedure

Resolution	45.960 - 2.270
R-factor	0.2115
Rwork	0.210
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sxp
RMSD bond length	0.004
RMSD bond angle	1.413
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	2.340
High resolution limit [Å]	2.270	2.270
Rmerge	0.172	0.656
Rpim	0.081	0.302
Number of reflections	30378	2810
<I/σ(I)>	6.6	3.1
Completeness [%]	99.4	99.7
Redundancy	5.3	5.4
CC(1/2)	0.953	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	28% PEG3000, 0.2M MgCl2x6H2O, 0.1M Bis-Tris pH 6.5