8T5R

SOS2 crystal structure with fragment bound (compound 13)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1808
Spacegroup name	P 1
Unit cell lengths	46.396, 52.008, 60.918
Unit cell angles	84.97, 75.59, 76.07

Refinement procedure

Resolution	43.800 - 2.120
R-factor	0.21527
Rwork	0.212
R-free	0.27192
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.576
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.800	2.180
High resolution limit [Å]	2.120	2.120
Number of reflections	29014	2149
<I/σ(I)>	8.52	0.72
Completeness [%]	95.5
Redundancy	3
CC(1/2)	0.990	0.280

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		281.15	10% PEG3350