8JT4

Substrate -binding mode guided protein design of alginate lyase FlAlyA for altered end-product distribution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-07
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979183
Spacegroup name	P 31
Unit cell lengths	71.998, 71.998, 52.416
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.180 - 1.450
Rwork	0.160
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.844
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	BUCCANEER
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.180	1.502
High resolution limit [Å]	1.450	1.450
Rmerge	0.061	0.254
Number of reflections	53504	5184
<I/σ(I)>	15.61
Completeness [%]	99.2
Redundancy	8.8
CC(1/2)	0.999	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	DL-Malic acid