8H5K

Crystal structure of PETase N37D/S121E/R132E/A171C/A180V/P181V/D186H/S193C/R224E/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	2022-02-20
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	51.019, 59.724, 65.568
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.050 - 1.200
R-factor	0.1601
Rwork	0.159
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
RMSD bond length	0.010
RMSD bond angle	1.641
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0350)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.050	1.220
High resolution limit [Å]	1.200	1.200
Number of reflections	63001	3152
<I/σ(I)>	37.553
Completeness [%]	99.2
Redundancy	6.5
CC(1/2)	1.000	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	15 % PEG3350, 0.1 M Sodium HEPES pH7.0, 0.01 M Magnesium chloride hexahydrate, and 0.005 M Nickel (II) chloride hexahydrate