5D2L

Crystal structure of TCR C7 in complex with HCMV NLV epitope presented by HLA-A2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	151.760, 366.643, 151.948
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.512 - 3.511
R-factor	0.2739
Rwork	0.270
R-free	0.35460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gsn 4ozf
RMSD bond length	0.009
RMSD bond angle	1.585
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.560
High resolution limit [Å]	3.500	9.480	3.500
Rmerge	0.203	0.049	0.937
Rmeas	0.208	0.053
Rpim	0.079	0.020	0.364
Total number of observations	399727
Number of reflections	53000
<I/σ(I)>	4.2
Completeness [%]	100.0	99.6	100
Redundancy	7.5	7	7.6
CC(1/2)		0.999	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	30% PEG 400, 0.1M Tris-HCl pH 8.5, 0.2M MgCl2