7PP8

STRUCTURE OF ESTER-HYDROLASE EH7 FROM METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY) COMPLEXED WITH A DERIVATIVE OF METHYL 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	150.641, 150.641, 325.261
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.680 - 2.650
R-factor	0.1971
Rwork	0.196
R-free	0.21650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7pp3
RMSD bond length	0.007
RMSD bond angle	1.468
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]	49.680	2.700
High resolution limit [Å]	2.650	2.650
Rmerge	0.093	0.690
Rpim	0.043	0.326
Number of reflections	107165	5270
<I/σ(I)>	13	2.5
Completeness [%]	98.4	98.6
Redundancy	5.4	5.3
CC(1/2)	0.998	0.760

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