8T5M

SOS2 crystal structure with fragment bound (compound 14)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	46.471, 52.165, 60.998
Unit cell angles	85.05, 75.37, 76.21

Refinement procedure

Resolution	43.820 - 1.790
R-factor	0.19187
Rwork	0.190
R-free	0.22792
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.458
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.820	1.840
High resolution limit [Å]	1.790	1.790
Number of reflections	46269	2035
<I/σ(I)>	10.09
Completeness [%]	91.2
Redundancy	3.5
CC(1/2)	0.990	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		281.15	10% PEG 3350