8DV4

Crystal structure of the BC8B TCR-CD1b-PI complex

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	2020-02-26
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	73.088, 65.430, 101.581
Unit cell angles	90.00, 102.26, 90.00

Refinement procedure

Resolution	46.070 - 2.400
R-factor	0.1947
Rwork	0.192
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cug
RMSD bond length	0.007
RMSD bond angle	0.965
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.070	2.490
High resolution limit [Å]	2.400	2.400
Rpim	0.059	0.588
Number of reflections	36933	3651
<I/σ(I)>	11.6	2.2
Completeness [%]	99.9	99.86
Redundancy	7.1
CC(1/2)	0.990	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	24 %(w/v) PEG 4000, 0.02 M Tris-HCl (pH 7.0), 2% ethylene glycol