6RPA

Crystal structure of the T-cell receptor NYE_S2 bound to HLA A2*01-SLLMWITQV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	C 1 2 1
Unit cell lengths	173.160, 84.250, 111.510
Unit cell angles	90.00, 129.81, 90.00

Refinement procedure

Resolution	66.510 - 2.560
R-factor	0.25209
Rwork	0.250
R-free	0.29324
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e00 (chains A and B) 3REV (chain A) and 4DZB (chain B)
RMSD bond length	0.008
RMSD bond angle	1.155
Data reduction software	xia2 (0.5.436-g557f8872-dials-1.7)
Data scaling software	xia2 (0.5.436-g557f8872-dials-1.7)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.510	2.600
High resolution limit [Å]	2.560	2.560
Rmerge	0.064	2.070
Rpim	0.025	0.775
Number of reflections	37679	1945
<I/σ(I)>	17.9	0.96
Completeness [%]	99.3	99.7
Redundancy	7.66	7.94
CC(1/2)	0.999	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.02 M sodium/potassium phosphate, 20 % PEG 3350