9ASF

Crystal structure of HLA-A*03:01 in complex with a wild-type PIK3CA peptide analogue (Trp-6 Bta)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 6 2 2
Unit cell lengths	156.095, 156.095, 85.715
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.890 - 1.770
R-factor	0.2059
Rwork	0.204
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.878
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.890	1.833
High resolution limit [Å]	1.770	1.770
Rmerge	0.181	1.638
Rmeas	0.184
Rpim	0.029	0.277
Number of reflections	60123	5396
<I/σ(I)>	23.49	5.34
Completeness [%]	98.4
Redundancy	38.2
CC(1/2)	0.996	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	15% w/v Polyethylene glycol 6,000, 50 mM Potassium chloride; 10 mM Magnesium chloride