5ZRS

Crystal structure of PET-degrading cutinase Cut190 S176A/S226P/R228S mutant in monoethyl adipate bound state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2016-11-03
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1000
Spacegroup name	P 21 21 21
Unit cell lengths	50.457, 63.856, 78.785
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.608 - 1.400
R-factor	0.1626545997
Rwork	0.161
R-free	0.19154
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wfj
RMSD bond length	0.009
RMSD bond angle	1.342
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	1.490
High resolution limit [Å]	1.400	1.400
Number of reflections	50522	8011
<I/σ(I)>	11.5	2.1
Completeness [%]	99.9	99.5
Redundancy	6.6	6.1
CC(1/2)	0.998	0.504

Crystallization Conditions

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