8VCL

Crystal structure of HLA-A*03:01 in complex with a mutant PIK3CA peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 6 2 2
Unit cell lengths	156.420, 156.420, 85.863
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.980 - 2.400
R-factor	0.1971
Rwork	0.194
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.492
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]	43.980	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.195	0.595
Rmeas	0.199	0.617
Rpim	0.035	0.154
Number of reflections	24683	1965
<I/σ(I)>	16.18	4.53
Completeness [%]	97.9	81.2
Redundancy	30.5	16.9
CC(1/2)	0.998	0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277.15	12% w/v Polyethylene glycol 3,350, 4% v/v TacsimateTM, pH 6.0