5ZRR

Crystal structure of PET-degrading cutinase Cut190 S176A/S226P/R228S mutant in monoethyl succinate 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	49.507, 61.397, 76.783
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.608 - 1.340
R-factor	0.163612994953
Rwork	0.162
R-free	0.18508
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wfi
RMSD bond length	0.006
RMSD bond angle	1.167
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	1.420
High resolution limit [Å]	1.340	1.340
Number of reflections	52202	7351
<I/σ(I)>	14.5	2.5
Completeness [%]	97.7	86.7
Redundancy	6.1	3
CC(1/2)	0.998	0.808

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