7QJT

Crystal structure of a cutinase enzyme from Thermobifida cellulosilytica TB100 (711)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-22
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 43 21 2
Unit cell lengths	109.297, 109.297, 44.184
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.285 - 1.780
Rwork	0.182
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zoa
RMSD bond length	0.012
RMSD bond angle	1.777
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.285	1.965
High resolution limit [Å]	1.777	1.777
Rmerge	0.639	3.127
Rpim	0.126	0.650
Number of reflections	17061	855
<I/σ(I)>	6.3	1.6
Completeness [%]	87.1	64.3
Redundancy	26.2	22
CC(1/2)	0.992	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Magnesium Chloride Hexahydrate, 0.1 M Tris pH 8.5, 20 % (w/v) PEG 8000