5U1R

Structure of human MR1-diclofenac in complex with human MAIT A-F7 TCR

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
Collection date	2015-03-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953
Spacegroup name	C 1 2 1
Unit cell lengths	212.571, 69.650, 142.850
Unit cell angles	90.00, 103.38, 90.00

Refinement procedure

Resolution	48.995 - 2.700
R-factor	0.1899
Rwork	0.187
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l4t
RMSD bond length	0.005
RMSD bond angle	1.369
Data reduction software	MOSFLM
Data scaling software	SCALA (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.995	2.780
High resolution limit [Å]	2.700	2.700
Rmerge		0.743
Number of reflections	55497
<I/σ(I)>	6.7
Completeness [%]	98.6	99.2
Redundancy	2.8	2.8
CC(1/2)		0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294	BTP, PEG 3350, NaAc