8JMP

Structure of a leaf-branch compost cutinase, ICCG in complex with 1,4-butanediol terephthalate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-28
Detector	Bruker PHOTON II
Wavelength(s)	1.34138
Spacegroup name	P 21 21 21
Unit cell lengths	41.190, 84.928, 147.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.620 - 1.900
R-factor	0.1558
Rwork	0.154
R-free	0.19550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.790
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	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.058	0.144
Number of reflections	78612	1906
<I/σ(I)>	25.33	6.26
Completeness [%]	99.4
Redundancy	9.23
CC(1/2)	1.000	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		298	20% v/v PEG 8000 and 0.1 M sodium cacodylate, pH 6.5