9NIG

PB TCR in complex with HLA-DR4 presenting citrullinated Tenascin C peptide

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	2022-10-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 1
Unit cell lengths	76.928, 88.668, 126.070
Unit cell angles	81.47, 76.75, 65.45

Refinement procedure

Resolution	44.320 - 3.200
R-factor	0.220919286316
Rwork	0.219
R-free	0.26037
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.537
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.390	3.300
High resolution limit [Å]	3.200	3.200
Rmerge	0.112
Number of reflections	48057	4466
<I/σ(I)>	5
Completeness [%]	98.9
Redundancy	1.8
CC(1/2)	0.924	0.506

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris pH7.5, 0.3M NaCl, 0.05 M Glutamic acid, 0.05M Arginine, 20% PEG3350