8JMO

Structure of a leaf-branch compost cutinase, ICCG in complex with 4-((4-Hydroxybutoxy)carbonyl)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-10
Detector	Bruker PHOTON II
Wavelength(s)	1.34138
Spacegroup name	P 21 21 21
Unit cell lengths	42.624, 85.423, 148.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.940 - 1.950
R-factor	0.2069
Rwork	0.204
R-free	0.25120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.779
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHENIX
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.940	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.064	0.127
Number of reflections	73495	1740
<I/σ(I)>	24.96	11.91
Completeness [%]	97.2	100
Redundancy	8.03	7.12
CC(1/2)	1.000	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	20% v/v PEG 8000, 0.1 M sodium cacodylate, pH 6.5