6IJ4

Crystal structure of PETase S121E, D186H 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	2018-09-16
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	116.198, 50.864, 41.486
Unit cell angles	90.00, 92.70, 90.00

Refinement procedure

Resolution	31.280 - 1.860
R-factor	0.20688
Rwork	0.205
R-free	0.24685
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
RMSD bond length	0.009
RMSD bond angle	1.592
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	1.880
High resolution limit [Å]	1.850	1.850
Rpim	0.068	0.223
Number of reflections	19977	951
<I/σ(I)>	25.56
Completeness [%]	98.3
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Tris, PEG 3000, NaCl