8PC7

STRUCTURE OF ESTER-HYDROLASE EH3 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY) COMPLEXED WITH A DERIVATIVE OF BIPYRIDINE PHOSPHONATE

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	2020-07-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979181
Spacegroup name	P 1 21 1
Unit cell lengths	56.755, 189.390, 75.954
Unit cell angles	90.00, 111.93, 90.00

Refinement procedure

Resolution	47.350 - 2.400
R-factor	0.24438
Rwork	0.244
R-free	0.25293
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.440
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.350	2.470
High resolution limit [Å]	2.400	2.400
Rmerge	0.126	0.519
Rpim	0.057	0.231
Number of reflections	57906	4513
<I/σ(I)>	8.1	3.4
Completeness [%]	100.0	100
Redundancy	5.7	5.8
CC(1/2)	0.993	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	27% PEG3350, 0.1M Bis-Tris pH 6.5