7VVE

Complex structure of a leaf-branch compost cutinase variant in complex with mono(2-hydroxyethyl) terephthalic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-23
Detector	Bruker PHOTON III
Wavelength(s)	1.34138
Spacegroup name	P 21 21 21
Unit cell lengths	42.277, 85.090, 147.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.980
R-factor	0.1409
Rwork	0.139
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ds7
RMSD bond length	0.011
RMSD bond angle	1.720
Data reduction software	SAINT
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.037	0.073
Rmeas	0.041	0.080
Rpim	0.016	0.034
Number of reflections	37584	2206
<I/σ(I)>	31.6
Completeness [%]	96.7	81.3
Redundancy	6.1	5.3
CC(1/2)	0.999	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2 M Calcium chloride 0.1 M Sodium Cacodylate pH 6.5 16-20% w/v PEG 8000