8Z2J

Substrate analog a012 bound form of PET-degrading cutinase mutant Cut190**SS_S176A

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	41.560, 78.840, 74.250
Unit cell angles	90.00, 106.12, 90.00

Refinement procedure

Resolution	39.930 - 1.890
R-factor	0.1618
Rwork	0.159
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cts
RMSD bond length	0.007
RMSD bond angle	0.861
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.000
High resolution limit [Å]	1.890	1.890
Number of reflections	36906	5712
<I/σ(I)>	7.6	1.7
Completeness [%]	99.9
Redundancy	14.2
CC(1/2)	0.983	0.582

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	293	0.2 M NaCl, 0.1 M Sodium acetate trihydrate pH 4.6, 30% (v/v) 2-Methyl-2,4-pentanediol, and 2 mM ligand