8S3L

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	126.720, 126.720, 126.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.200 - 2.600
R-factor	0.19867
Rwork	0.195
R-free	0.26217
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.121
RMSD bond angle	1.381
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]	73.200	2.670
High resolution limit [Å]	2.600	2.600
Rmeas	0.137	0.571
Number of reflections	10394	773
<I/σ(I)>	8.08
Completeness [%]	92.7	97.1
Redundancy	4.56
CC(1/2)	0.993	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	293	Crystallized in 3.5M NaCl, 0.1M citrate buffer pH 3.5. Soaked in 50% (w/v) PEG 6000, BSA 0.8 mg/ml, 0.1M citrate buffer pH 3.5 (5 microliter drop for 3 hours)