6IJ6

Crystal structure of PETase S121E, D186H, R280A 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	2018-02-24
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	114.913, 51.140, 51.157
Unit cell angles	90.00, 109.68, 90.00

Refinement procedure

Resolution	31.160 - 1.950
R-factor	0.15305
Rwork	0.151
R-free	0.19280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
RMSD bond length	0.012
RMSD bond angle	1.693
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.950	1.950
Rpim	0.058	0.137
Number of reflections	19893	952
<I/σ(I)>	33.04
Completeness [%]	97.4
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	BIS-Tris, Ammonium acetate, PEG 10000