7T2C

Crystal structure of the B5 TCR in complex with HLA-DP4-Ply

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	2019-11-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	I 1 2 1
Unit cell lengths	91.933, 77.712, 153.684
Unit cell angles	90.00, 96.71, 90.00

Refinement procedure

Resolution	46.800 - 3.100
R-factor	0.2131
Rwork	0.211
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p5k 4ozi
RMSD bond length	0.002
RMSD bond angle	0.447
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.800	3.200
High resolution limit [Å]	3.100	3.100
Number of reflections	19670	1953
<I/σ(I)>	6.8	1.7
Completeness [%]	99.5
Redundancy	2	2
CC(1/2)	0.985	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	Calcium acetate, PEG 3350, Tris-HCl pH 8.5