9DL1

Crystal Structure of HLA-A*02:01/NY-ESO-1 (SLLMWITQV) and a target specific TRACeR-I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	49.421, 95.614, 259.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.730 - 2.300
R-factor	0.1986
Rwork	0.196
R-free	0.26540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.881
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.610	2.370
High resolution limit [Å]	2.300	2.300
Rmerge	0.282	1.717
Rmeas	0.308	1.877
Rpim	0.122	0.747
Number of reflections	55335	4538
<I/σ(I)>	5.7	1.1
Completeness [%]	99.1	100
Redundancy	6.2	6.2
CC(1/2)	0.985	0.444

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Sodium Sulfate and 20% w/v PEG 3350