6P64

Alpha-beta TCR Binding to Neoantigen KQWLVWLFL Presented by HLA-A206

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 61 2 2
Unit cell lengths	276.641, 276.641, 112.465
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.380 - 3.050
R-factor	0.195257806136
Rwork	0.194
R-free	0.21883
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 1TVH 5jzi & 5C0B
RMSD bond length	0.003
RMSD bond angle	0.680
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.380	3.100
High resolution limit [Å]	3.049	3.049
Rmeas	0.180	1.190
Number of reflections	48454	2388
<I/σ(I)>	9.2	1.6
Completeness [%]	99.6	99.9
Redundancy	5.3	5.2
CC(1/2)	0.990	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295.5	8 mg/mL protein, 12.5% PEG3350, 0.1 M MOPS, pH 7.0, 0.25 M lithium nitrate