8OTA

High resolution crystal structure of a Leaf-branch compost cutinase quadruple variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-12
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 63
Unit cell lengths	110.184, 110.184, 35.582
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.070 - 1.720
R-factor	0.1746
Rwork	0.173
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.851
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.070	1.749
High resolution limit [Å]	1.719	1.719
Rmerge		0.630
Rmeas		0.706
Rpim		0.273
Number of reflections	26667	1350
<I/σ(I)>	12.9	2.3
Completeness [%]	100.0	100
Redundancy	9.8	6.4
CC(1/2)	0.997	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		285	0.1 M Bicine pH9, 10% PEG20000, 2% dioxane