8QFY

Crystal structure of high affinity TCR in complex with pHLA harbouring bacterial peptide

This is a non-PDB format compatible entry.

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	2020-09-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	326.828, 79.879, 104.073
Unit cell angles	90.00, 96.89, 90.00

Refinement procedure

Resolution	82.900 - 2.330
Rwork	0.242
R-free	0.28860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gh1 4ww2
RMSD bond length	0.006
RMSD bond angle	1.406
Data reduction software	DIALS (3.1.2)
Data scaling software	DIALS (3.1.2)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.900	2.370
High resolution limit [Å]	2.330	2.330
Rmerge	0.121	3.209
Rmeas	0.131	3.521
Number of reflections	114168	5720
<I/σ(I)>	11.3
Completeness [%]	100.0	100
Redundancy	6.8	6
CC(1/2)	0.987	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.2 M calcium acetate, 0.1 M imidazole pH 8.0, 10% PEG 8000