4GRL

Crystal structure of a autoimmune TCR-MHC complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Detector technology	CCD
Collection date	2011-04-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	72.011, 125.583, 134.794
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.601 - 2.860
R-factor	0.2044
Rwork	0.202
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.279
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.960
High resolution limit [Å]	2.860	2.860
Rmerge		0.825
Number of reflections	29267
<I/σ(I)>	16.8	2.1
Completeness [%]	99.3	100
Redundancy	4	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop vapor diffusion	6.1	295	0.1% Ammonium sulphate, 12% peg 6000, 0.1M Sodium citrate, pH 6.1, hanging drop vapor diffusion, temperature 295K