3QIU

Crystal structure of the 226 TCR in complex with MCC/I-Ek

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-30
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	72.790, 71.400, 106.070
Unit cell angles	90.00, 90.75, 90.00

Refinement procedure

Resolution	36.581 - 2.700
R-factor	0.2169
Rwork	0.215
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.697
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER
Refinement software	PHENIX (1.6_289)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	106.061	36.581	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge		0.040	0.464
Total number of observations		4830	22560
Number of reflections	30151
<I/σ(I)>	11.5	15.3	1.7
Completeness [%]	100.0	98.6	100
Redundancy	5.1	4.9	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	295	15-20% PEG5000 MME, Bis tris, VAPOR DIFFUSION, temperature 295K, pH 6.5