7R80

Crystal structure of C3 TCR complex with QW9-bound HLA-B*5301

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2020-09-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	60.310, 64.814, 220.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.660 - 2.900
R-factor	0.2354
Rwork	0.233
R-free	0.28710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 1A1M & 1OGA
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4080)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.900	8.000	2.950
Rmerge	0.186	0.073	1.536
Rmeas	0.211	0.086	1.765
Rpim	0.097	0.043	0.841
Number of reflections	17500	923	855
<I/σ(I)>	5.9
Completeness [%]	90.2	84.2	93.3
Redundancy	4.4	3.6	4
CC(1/2)		0.990	0.375

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	0.1 M Tris, pH 8.5, 21-23% PEG3350