8H5M

Crystal structure of PETase S121E/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	2020-05-12
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	50.677, 67.795, 78.471
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.230 - 1.890
R-factor	0.153
Rwork	0.151
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
RMSD bond length	0.009
RMSD bond angle	1.508
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	1.920
High resolution limit [Å]	1.890	5.130	1.890
Rmerge	0.097	0.058	0.344
Rmeas	0.109	0.064	0.407
Rpim	0.049	0.027	0.213
Total number of observations	91143
Number of reflections	21162	1200	1000
<I/σ(I)>	13.3
Completeness [%]	94.6	96.7	90.6
Redundancy	4.3	5.2	3.2
CC(1/2)		0.996	0.621

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	20 % (W/V) PEG 8K 0.1 M MES/sodium hydroxide pH 8.0, 0.2 M Calcium acetate