5XFZ

Crystal structure of a novel PET hydrolase R103G/S131A mutant from Ideonella sakaiensis 201-F6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97622
Spacegroup name	P 21 21 21
Unit cell lengths	50.945, 51.618, 84.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.550
R-factor	0.1401
Rwork	0.139
R-free	0.16950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wfi
RMSD bond length	0.011
RMSD bond angle	1.502
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.076	0.031	0.491
Rmeas	0.086	0.035	0.555
Rpim	0.039	0.016	0.255
Total number of observations	157183
Number of reflections	33154
<I/σ(I)>	7.7
Completeness [%]	99.9	99.5	99.9
Redundancy	4.7	4.6	4.6
CC(1/2)		0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Ammonium Sulfate, NaCl, HEPES