3QEQ

The complex between TCR DMF4 and human Class I MHC HLA-A2 with the bound MART-1(27-35) nonameric peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	59.651, 73.663, 225.292
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.590
R-factor	0.218
Rwork	0.215
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gj6
RMSD bond length	0.013
RMSD bond angle	1.589
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.640
High resolution limit [Å]	2.590	6.960	2.590
Rmerge	0.080	0.046	0.284
Number of reflections	31613
<I/σ(I)>	25.8
Completeness [%]	99.6	99.8	98.8
Redundancy	6.6	6.3	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	297	PEG 24%, TRIS 0.1M, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 297K