9ZZV

Human T-cell receptor (TCR) with computationally designed orthogonal interface

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 VENTURE
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-09
Detector	Bruker PHOTON III
Wavelength(s)	1.54
Spacegroup name	P 61
Unit cell lengths	53.458, 53.458, 163.788
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.150 - 2.050
R-factor	0.2012
Rwork	0.196
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.849
Data reduction software	PROTEUM PLUS
Data scaling software	SAINT
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.150	2.120
High resolution limit [Å]	2.050	2.050
Number of reflections	32741	1650
<I/σ(I)>	19.5	2
Completeness [%]	100.0	100
Redundancy	24.4	14.9
CC(1/2)	0.999	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM sodium cacodylate pH 6.5, 1.26 M ammonium sulfate