8S3F

X-ray crystal structure of LsAA9A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	P 41 3 2
Unit cell lengths	123.920, 123.920, 123.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.650 - 1.760
R-factor	0.15833
Rwork	0.157
R-free	0.18717
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.571
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.650	1.800
High resolution limit [Å]	1.760	1.760
Rmeas	0.118	0.557
Number of reflections	32397	2351
<I/σ(I)>	8.41	2.31
Completeness [%]	98.2	99
Redundancy	4.38	4.47
CC(1/2)	0.995	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	293	Crystallized in 3.8M NaCl, 0.1M citrate buffer pH 3.5. Soaked in 20% (w/v) PEG 6000, BSA 0.8 mg/ ml 75 mM Cellotetraose, 0.1M citrate buffer pH 3.5 (2 x 10 minutes).