6UK4

Complex of T cell Receptor with HHAT Neoantigen Peptide 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	2019-07-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	60.310, 86.507, 238.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.470 - 2.700
R-factor	0.2214
Rwork	0.220
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 1TVH 5jzi & 5C0B
RMSD bond length	0.004
RMSD bond angle	0.739
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.740
High resolution limit [Å]	2.690	2.690
Rmerge	0.113	0.500
Rmeas	0.121	0.539
Rpim	0.042	0.195
Number of reflections	35931	1672
<I/σ(I)>	16	3.3
Completeness [%]	99.0	94.3
Redundancy	7.8	5.9
CC(1/2)	0.980	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	277	0.1 M sodium citrate, pH 6.3, 7.5% PEG6000, 0.2 M lithium nitrate