8JCT

Crystal structure of fungal cutinase from Aspergillus fumigatiaffinis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-27
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	H 3 2
Unit cell lengths	63.053, 63.053, 215.316
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.840 - 2.800
R-factor	0.17735
Rwork	0.172
R-free	0.27537
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ohy
RMSD bond length	0.004
RMSD bond angle	1.175
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.107	0.060	0.307
Rmeas	0.119	0.067	0.369
Rpim	0.051	0.028	0.200
Total number of observations	18705
Number of reflections	4184	247	205
<I/σ(I)>	8.9
Completeness [%]	96.4	96.9	95.8
Redundancy	4.5	5.3	2.7
CC(1/2)	0.984	0.995	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	25% PEG3350, 0.1 M HEPES pH7.5