6SXP

STRUCTURE OF ESTER-HYDROLASE EH3 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	2017-07-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.07218
Spacegroup name	C 1 2 1
Unit cell lengths	183.296, 51.615, 70.254
Unit cell angles	90.00, 93.86, 90.00

Refinement procedure

Resolution	45.720 - 2.150
R-factor	0.203
Rwork	0.202
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hc0
RMSD bond length	0.005
RMSD bond angle	1.388
Data reduction software	XDS
Data scaling software	Aimless (1.11.1)
Phasing software	MOLREP (11.5.02)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.760	2.220
High resolution limit [Å]	2.150	2.150
Rmerge	0.150	0.648
Rpim	0.068	0.294
Number of reflections	36003	3087
<I/σ(I)>	8.6	3.4
Completeness [%]	100.0	99.9
Redundancy	5.5	5.6
CC(1/2)	0.992	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	24% PEG 3000, 0.2M MgCl2, 0.1M Bis-Tris pH 6.5