6RP9

Crystal structure of the T-cell receptor NYE_S3 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	P 1 21 1
Unit cell lengths	106.570, 85.610, 171.920
Unit cell angles	90.00, 91.78, 90.00

Refinement procedure

Resolution	68.010 - 3.120
R-factor	0.22481
Rwork	0.223
R-free	0.25046
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e00 (chains A and B) 3QDJ (chain D) and 5D2N (chain E)
RMSD bond length	0.006
RMSD bond angle	0.929
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 (Version 2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.610	3.200
High resolution limit [Å]	3.120	3.120
Rmerge	0.117	0.999
Rpim	0.047	0.567
Number of reflections	52792	2717
<I/σ(I)>	10.99	1.25
Completeness [%]	100.0	100
Redundancy	6.76	3.97
CC(1/2)	0.999	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M ammonium sulphate, 15 % PEG8k, 0.1 M Tris pH7.5