8H5L

Crystal structure of PETase N37D/S121E/R132E/A171C/A180V/P181V/D186H/S193C/A202C/V211C/S214Y/R224E/N233C/S242T/N246D/N275C/S282C/F284C 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	2021-07-31
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	100.168, 51.546, 100.370
Unit cell angles	90.00, 119.09, 90.00

Refinement procedure

Resolution	27.970 - 1.700
R-factor	0.15595
Rwork	0.155
R-free	0.18475
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
RMSD bond length	0.013
RMSD bond angle	1.646
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.971	0.080	0.649
Total number of observations	517120
Number of reflections	185509	9453	8848
<I/σ(I)>	7.3
Completeness [%]	95.8	97.7	90.5
Redundancy	2.8	2.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		285	20 % PEG3350 and 0.2 M potassium iodide