5JD5

Crystal structure of MGS-MilE3, an alpha/beta hydrolase enzyme from the metagenome of pyrene-phenanthrene enrichment culture with sediment sample of Milazzo Harbor, Italy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-07-16
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	91.668, 97.160, 167.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.720 - 1.950
R-factor	0.196
Rwork	0.195
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2WIR
RMSD bond length	0.006
RMSD bond angle	0.993
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.720	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.080	0.574
Number of reflections	103264
<I/σ(I)>	15.63	2.16
Completeness [%]	94.1	97.9
Redundancy	2.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.1 M Tris pH 8.5, 0.2 M sodium acetate, 30% (w/v) PEG4K, 1/70 chymotrypsin. Cryoprotectant: paratone-N oil.