8UC9

SOS2 co-crystal structure with fragment bound (compound 9)

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	2021-07-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9796
Spacegroup name	P 43
Unit cell lengths	51.762, 51.762, 206.748
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.280 - 2.440
R-factor	0.2166
Rwork	0.214
R-free	0.26070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.424
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	2.480
High resolution limit [Å]	2.440	2.440
Number of reflections	19562	940
<I/σ(I)>	14.9
Completeness [%]	96.6
Redundancy	2.5
CC(1/2)	0.990	0.370

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	281	10% PEG 3350, 100 mM NaMalonate pH5.5, SOS2 8 mg/mL