7N6E

TCR peptide HLA-A2 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95365
Spacegroup name	P 1 21 1
Unit cell lengths	63.832, 95.131, 168.755
Unit cell angles	90.00, 100.18, 90.00

Refinement procedure

Resolution	47.850 - 3.200
R-factor	0.2424
Rwork	0.239
R-free	0.29410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 6VRM & 3GSO
RMSD bond length	0.002
RMSD bond angle	0.480
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.850	3.370
High resolution limit [Å]	3.200	3.200
Rmerge	0.183	0.629
Rmeas	0.259	0.889
Rpim	0.168	0.628
Number of reflections	31387	3149
<I/σ(I)>	4.16	1.4
Completeness [%]	95.4	96.17
Redundancy	2.5	2.3
CC(1/2)	0.842	0.381

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293.15	20% PEG3350, 0.2 M sodium thiocyanate, 100 mM Tris-Cl