7AMQ

Crystal structure of the complex of HuJovi-1 Fab with the human TRBC2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	114.510, 91.792, 123.393
Unit cell angles	90.00, 94.62, 90.00

Refinement procedure

Resolution	47.840 - 2.353
R-factor	0.2032
Rwork	0.201
R-free	0.24910
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	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.840	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.132	1.228
Number of reflections	52746	4406
<I/σ(I)>	8.3	1
Completeness [%]	99.6	96.8
Redundancy	5.1	4.3
CC(1/2)	0.996	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	295	Equimolar amounts of A6 TCR C2 and Fab were mixed in PBS to 10.4 mg/ml. 5% PEG 8000, 0.1M sodium cacodylate pH 7.4, 5 mM ZnCl2, 4% benzamidine HCl. Crystals from the Hu-Jovi1-TRBC1 complex were used as seeds.