7W1N

Complex structure of a leaf-branch compost cutinase variant LCC ICCG_KRP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-13
Detector	Bruker PHOTON III
Wavelength(s)	1.34138
Spacegroup name	P 21 21 21
Unit cell lengths	46.307, 60.442, 81.947
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.940 - 1.880
R-factor	0.1387
Rwork	0.137
R-free	0.16520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ds7
Data reduction software	SAINT
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.940	24.820	1.910
High resolution limit [Å]	1.880	8.970	1.880
Rmerge	0.095	0.030	0.354
Rmeas	0.106	0.033	0.406
Rpim	0.046	0.015	0.192
Number of reflections	18984	213	981
<I/σ(I)>	13.5
Completeness [%]	97.4	96.2	80
Redundancy	5.1	4.4	4.2
CC(1/2)	0.996	0.999	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.3	298	25% PEG Smear Medium, o.1 M Bicine pH 9.3