4NQD

Crystal structure of TCR-MR1 ternary complex and non-covalently bound 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Spacegroup name	C 1 2 1
Unit cell lengths	215.580, 68.874, 142.977
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	49.510 - 2.200
R-factor	0.1836
Rwork	0.181
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.080
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.200
Number of reflections	101222
Completeness [%]	97.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	293	12% (w/v) PEG3350, 0.2 M sodium citrate, 0.1 M bis-tris propane, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K