6IJ5

Crystal structure of PETase P181A 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	2017-07-23
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	115.479, 50.937, 41.262
Unit cell angles	90.00, 92.58, 90.00

Refinement procedure

Resolution	24.220 - 1.720
R-factor	0.20916
Rwork	0.206
R-free	0.26154
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
RMSD bond length	0.009
RMSD bond angle	1.640
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	1.750
High resolution limit [Å]	1.720	1.720
Rpim	0.047	0.227
Number of reflections	25150	1205
<I/σ(I)>	27.31
Completeness [%]	98.8
Redundancy	3.2

Crystallization Conditions

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