4QOK

Structural basis for ineffective T-cell responses to MHC anchor residue improved heteroclitic peptides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-05-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.9778
Spacegroup name	P 43
Unit cell lengths	120.690, 120.690, 82.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.230 - 3.000
R-factor	0.2062
Rwork	0.203
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hg1
RMSD bond length	0.013
RMSD bond angle	1.452
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.030	41.030	3.080
High resolution limit [Å]	3.000	13.420	3.000
Rmerge		0.043	0.820
Total number of observations		1929	13578
Number of reflections	23795
<I/σ(I)>	12.8	12.3	0.9
Completeness [%]	99.9	96.7	99.9
Redundancy	7.5	6.9	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M Sodium Cacodylate, pH 6.5, 15% PEG 4000, 15% Glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 291K