6SYL

STRUCTURE OF ESTER-HYDROLASE EH3 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY) COMPLEXED WITH A DERIVATIVE OF BUTYL 4-NITROPHENYL HEXYLPHOSPHONATE

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	183.624, 51.316, 70.400
Unit cell angles	90.00, 93.89, 90.00

Refinement procedure

Resolution	45.840 - 2.950
R-factor	0.2547
Rwork	0.252
R-free	0.30500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sxp
RMSD bond length	0.004
RMSD bond angle	1.492
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]	45.840	3.130
High resolution limit [Å]	2.950	2.950
Rmerge	0.243	0.641
Rpim	0.111	0.289
Number of reflections	13962	2236
<I/σ(I)>	6.3	3.9
Completeness [%]	99.3	99.9
Redundancy	5.6	5.8
CC(1/2)	0.970	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	26% PEG 3000, 0.1M Bis-Tris pH 6.5, 0.2M MgCl2x6H2O