7PU6

STRUCTURE OF ESTER-HYDROLASE EH7 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY) COMPLEXED WITH A DERIVATIVE OF OCTYL 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	P 43 21 2
Unit cell lengths	149.541, 149.541, 321.718
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.820 - 2.920
R-factor	0.1854
Rwork	0.183
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7pp3
RMSD bond length	0.007
RMSD bond angle	1.446
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.820	2.980
High resolution limit [Å]	2.920	2.920
Rmerge	0.106	0.669
Rpim	0.046	0.281
Number of reflections	79916	4498
<I/σ(I)>	13.1	2.8
Completeness [%]	99.9	100
Redundancy	6.3	6.6
CC(1/2)	0.998	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	24% PEG3350, 0.1M Bis-Tris propane 8.5, 0.2M NaF