8SUO

BA.2/AZD1061/AZD3152 structure analysis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-23
Detector	RAYONIX MX325HE
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	67.690, 138.000, 188.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.002 - 3.300
Rwork	0.279
R-free	0.33200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 7L7E 7ub0 & 7ZFF
RMSD bond length	0.002
RMSD bond angle	0.777
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.360	3.060
High resolution limit [Å]	2.980	2.980
Number of reflections	36925	2697
<I/σ(I)>	9.5
Completeness [%]	99.7
Redundancy	6.7
CC(1/2)	0.999	0.275

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.12 M D-glucose, 0.12 M D-mannose, 0.12 M D-galactose, 0.12 M L-fructose, 0.12 M D-xylose, 0.12 M N-acetyl-D-glucosamine, 0.1 M Tris, 0.1 M bicine, pH 8.5, 40% v/v ethylene glycol, 20% w/v PEG8000