5ZRQ

Crystal structure of PET-degrading cutinase Cut190 S176A/S226P/R228S mutant in Zn(2+)-bound state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-07
Detector	RAYONIX MX225HE
Wavelength(s)	0.8000
Spacegroup name	P 21 21 21
Unit cell lengths	50.196, 63.243, 78.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.317 - 1.120
R-factor	0.121787925587
Rwork	0.121
R-free	0.14184
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wfj
RMSD bond length	0.007
RMSD bond angle	1.280
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.180
High resolution limit [Å]	1.120	1.120
Number of reflections	93489	11758
<I/σ(I)>	18.9	4.1
Completeness [%]	95.3	75.1
Redundancy	6.5	3.5
CC(1/2)	0.999	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.01 M ZnSO4, 0.1 M MES pH 6.5, 25% v/v PEG MME 550