5YFE

Enzymatic and structural characterization of the poly (ethylene terephthalate) hydrolase PETase from I. sakaiensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91000
Spacegroup name	P 21 21 21
Unit cell lengths	50.945, 56.644, 80.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.879 - 1.390
R-factor	0.2233
Rwork	0.223
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lui
RMSD bond length	0.024
RMSD bond angle	2.016
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.880	1.440
High resolution limit [Å]	1.390	1.390
Number of reflections	47656	4675
<I/σ(I)>	17.39
Completeness [%]	100.0	99.98
Redundancy	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25%PEG 4000, Sodium acetate pH 4.6, 0.2M Ammonium sulfate