8RYO

Structure of S2-198 TCR in complex with HLA-A*03:01 bound to ELFSYLIEK peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-14
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	80.133, 48.854, 124.210
Unit cell angles	90.00, 92.84, 90.00

Refinement procedure

Resolution	68.820 - 2.050
R-factor	0.2207
Rwork	0.219
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.183
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.820	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.107	1.131
Rmeas	0.115	1.222
Rpim	0.043	0.460
Number of reflections	60565	2951
<I/σ(I)>	12.3	0.9
Completeness [%]	99.4	97.55
Redundancy	6.9	6.9
CC(1/2)	0.998	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	50 mM MOPS pH 6.7, 14 % w/v PEG 8000