8EB2

Structure of HLA-A*02:01 in complex with NY-ESO-1 peptide and PA2.1 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	116.800, 148.790, 199.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.590 - 2.900
R-factor	0.2406
Rwork	0.239
R-free	0.28440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s9x 3hc0
RMSD bond length	0.009
RMSD bond angle	1.179
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.600	3.010
High resolution limit [Å]	2.900	2.900
Number of reflections	145809	7620
<I/σ(I)>	7.19	0.9
Completeness [%]	99.1	95.2
Redundancy	6.7
CC(1/2)	0.990	0.381

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2M L-Proline, 0.1M HEPES pH 7.5, 13% PEG3350