7QJP

Crystal structure of a cutinase enzyme from Saccharopolyspora flava (611)

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	2021-05-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.8153
Spacegroup name	P 3 2 1
Unit cell lengths	89.336, 89.336, 74.324
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.367 - 1.561
Rwork	0.141
R-free	0.16530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jfr
RMSD bond length	0.017
RMSD bond angle	2.013
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]	77.367	1.652
High resolution limit [Å]	1.561	1.561
Rmerge	0.140	2.153
Rpim	0.034	0.548
Number of reflections	40562	2028
<I/σ(I)>	12.5	1.4
Completeness [%]	94.9
Redundancy	17.4
CC(1/2)	0.999	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20 % PEG 3350, 0.2 M sodium fluoride, 0.1 M Bis-Tris propane pH 6.5