8UH0

SOS2 co-crystal structure with fragment bound (compound 10)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	52.616, 52.759, 61.103
Unit cell angles	84.95, 83.89, 67.40

Refinement procedure

Resolution	48.640 - 2.730
R-factor	0.2238
Rwork	0.221
R-free	0.26940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	9.461
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.910
High resolution limit [Å]	2.730	2.730
Number of reflections	9052	2070
<I/σ(I)>	8.3
Completeness [%]	90.7
Redundancy	2
CC(1/2)	0.980	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		281	10% PEG 3350, 9 mM fragment