5XH3

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-16
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9998
Spacegroup name	P 21 21 21
Unit cell lengths	50.897, 51.282, 84.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.300
R-factor	0.119
Rwork	0.118
R-free	0.14550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wfi
RMSD bond length	0.010
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	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.050	0.032	0.343
Rmeas	0.054	0.034	0.376
Rpim	0.020	0.013	0.151
Total number of observations	379525
Number of reflections	54696
<I/σ(I)>	9.8
Completeness [%]	99.6	99.8	98.2
Redundancy	6.9	6.9	5.9
CC(1/2)		0.999	0.939

Crystallization Conditions

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