5XH2

Crystal structure of a novel PET hydrolase R103G/S131A mutant in complex with pNP 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	50.784, 51.532, 84.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.200
R-factor	0.0997
Rwork	0.098
R-free	0.12460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wfi
RMSD bond length	0.011
RMSD bond angle	1.489
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	1.240
High resolution limit [Å]	1.200	2.580	1.200
Rmerge	0.050	0.036	0.212
Rmeas	0.053	0.038	0.228
Rpim	0.019	0.014	0.081
Number of reflections	69716
<I/σ(I)>	10
Completeness [%]	99.8	99.9	98.9
Redundancy	8	7.8	7.6
CC(1/2)		0.999	0.982

Crystallization Conditions

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