7PP3

STRUCTURE OF ESTER-HYDROLASE EH7 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY)

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	2018-05-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97898
Spacegroup name	P 43 2 2
Unit cell lengths	102.937, 102.937, 331.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.040 - 2.250
R-factor	0.1894
Rwork	0.187
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ivk
RMSD bond length	0.008
RMSD bond angle	1.414
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	MOLREP (11.6.02)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.040	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.167	0.696
Rpim	0.067	0.276
Number of reflections	85057	4503
<I/σ(I)>	6.1	2.3
Completeness [%]	99.5	99.9
Redundancy	7	6.9
CC(1/2)	0.988	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	22% PEG3350, 0.1M Bis-Tris propane 8.5, 0.2M NaF