6KUS

Crystal strcuture of PETase S121E, D186H, S242T, N246D 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	2018-12-17
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97834
Spacegroup name	C 1 2 1
Unit cell lengths	114.993, 51.207, 51.060
Unit cell angles	90.00, 109.64, 90.00

Refinement procedure

Resolution	31.210 - 1.800
R-factor	0.1682
Rwork	0.167
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
RMSD bond length	0.011
RMSD bond angle	1.660
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmeas	0.098	0.334
Number of reflections	25836	1275
<I/σ(I)>	20.77
Completeness [%]	99.1
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	17% PEG 10K, 0.1M Bis-Tris, pH 5.0, 0.15M Ammonium acetate