6RPB

Crystal structure of the T-cell receptor NYE_S1 bound to HLA A2*01-SLLMWITQV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97626
Spacegroup name	P 1
Unit cell lengths	75.342, 77.134, 184.632
Unit cell angles	93.02, 93.45, 108.16

Refinement procedure

Resolution	73.090 - 2.500
R-factor	0.25028
Rwork	0.249
R-free	0.27271
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e00 and 4FTV
RMSD bond length	0.007
RMSD bond angle	1.098
Data reduction software	xia2 (0.5.474-gb1e580cd-dials-1.8)
Data scaling software	xia2 (0.5.474-gb1e580cd-dials-1.8)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.110	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.094	0.410
Rpim	0.094	0.410
Number of reflections	125234	9382
<I/σ(I)>	2.7	1.1
Completeness [%]	96.9	96
Redundancy	1.7	1.7
CC(1/2)	0.971	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Ammonium sulfate, 25 %(w/v) PEG 4000, 0.1 M tri-Sodium citrate pH 5.6