7AMR

Crystal structure of the complex of the KFN mutant of Jovi-1 Fab with human TRBC1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	115.694, 91.011, 123.311
Unit cell angles	90.00, 93.89, 90.00

Refinement procedure

Resolution	43.590 - 1.949
R-factor	0.1817
Rwork	0.179
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6***
RMSD bond length	0.008
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	REFMAC
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.700	2.130
High resolution limit [Å]	1.950	1.950
Rmerge	0.125	1.018
Rpim	0.056	0.509
Number of reflections	49996	2500
<I/σ(I)>	10.4	1.5
Completeness [%]	53.7	11.6
Redundancy	5.7
CC(1/2)	0.996	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	Equimolar amounts of A6 TCR C1 and Fab were mixed in PBS) to 10.8 mg/ml. 9% PEG 8000, 0.1M sodium cacodylate pH 6.6, 5 mM ZnCl2, 2% benzamidine HCl. Crystals from the complex with huJovi-1 Fab were used as seeds.