8H5J

Crystal structure of PETase S121E/A180V/P181V/D186H/N233C/S242T/N246D/S282C mutant from Ideonella sakaiensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-06
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	139.218, 50.665, 80.854
Unit cell angles	90.00, 124.64, 90.00

Refinement procedure

Resolution	28.650 - 1.400
R-factor	0.1581
Rwork	0.157
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
RMSD bond length	0.011
RMSD bond angle	1.745
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0350)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.650	1.420
High resolution limit [Å]	1.400	1.400
Number of reflections	88810	4312
<I/σ(I)>	30
Completeness [%]	98.3
Redundancy	1.6
CC(1/2)	0.984	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	25 % PEG3350, 0.1 M BIS-TRIS pH6.5, and 0.2 M Ammonium sulfate