7W45

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-26
Detector	Bruker PHOTON III
Wavelength(s)	1.34138
Spacegroup name	P 21 21 21
Unit cell lengths	40.370, 84.770, 147.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.440 - 1.940
R-factor	0.1559
Rwork	0.153
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ds7
RMSD bond length	0.009
RMSD bond angle	1.585
Data reduction software	SAINT
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.440	24.490	1.980
High resolution limit [Å]	1.930	9.070	1.930
Rmerge	0.113	0.057	0.317
Rmeas	0.124	0.063	0.358
Rpim	0.050	0.026	0.161
Total number of observations		2257	9939
Number of reflections	37746	427	2190
<I/σ(I)>	10.5	17.8	3.5
Completeness [%]	97.9	94.6	86.7
Redundancy	5.7	5.3	4.5
CC(1/2)	0.994	0.994	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	18 % PEG 8000, 0.2 M Calcium acetate hydrate, 0.1 M Sodium cacodylate trihydate