7W44

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-01
Detector	Bruker PHOTON III
Wavelength(s)	1.34138
Spacegroup name	C 2 2 21
Unit cell lengths	64.567, 153.270, 118.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.940 - 1.850
R-factor	0.1526
Rwork	0.151
R-free	0.18730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ds7
RMSD bond length	0.011
RMSD bond angle	1.645
Data reduction software	SAINT
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.940	24.940	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.098	0.042	0.460
Rmeas	0.105	0.046	0.511
Rpim	0.038	0.017	0.217
Total number of observations	336582	3118	14285
Number of reflections	49376	448	3040
<I/σ(I)>	12.7	27.5	3.2
Completeness [%]	99.7	94.3	100
Redundancy	6.8	7	4.7
CC(1/2)	0.997	0.998	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M MES pH 6.5, 12% w/v PEG 20,000