9LJ7

Crystal structure of a leaf-branch compost cutinase variant, ICCG-H218S/F222I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 43 21 2
Unit cell lengths	101.658, 101.658, 98.508
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.170 - 1.615
R-factor	0.173
Rwork	0.172
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.857
Data reduction software	autoPX
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.250	1.660
High resolution limit [Å]	1.615	1.620
Rmerge	0.079	0.279
Number of reflections	66503	4814
<I/σ(I)>	52.4
Completeness [%]	100.0
Redundancy	25.88
CC(1/2)	0.999	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	293	2.7 M sodium acetate pH 7.0, 5% PEG 3350