7CTS

Open form of PET-degrading cutinase Cut190 with thermostability-improving mutations of S226P/R228S/Q138A/D250C-E296C/Q123H/N202H and S176A inactivation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2019-12-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9800
Spacegroup name	P 21 21 21
Unit cell lengths	62.623, 64.984, 78.453
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.020 - 1.100
R-factor	0.143
Rwork	0.142
R-free	0.16240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wfj
RMSD bond length	0.009
RMSD bond angle	1.164
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.000	1.160
High resolution limit [Å]	1.100	1.100
Number of reflections	125717	19227
<I/σ(I)>	13.4	1.1
Completeness [%]	96.0
Redundancy	5.8
CC(1/2)	0.999	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Bicine, 2% (v/v) 1,4-dioxane, 10% (w/v) PEG 20000