5D7K

Structure of MR1-reactive MAV36 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)	0.979
Spacegroup name	P 32 2 1
Unit cell lengths	135.439, 135.439, 64.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.349 - 1.900
R-factor	0.1675
Rwork	0.166
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dzb
RMSD bond length	0.008
RMSD bond angle	1.127
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.720	67.720	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.147	0.037	1.286
Rpim	0.043	0.011	0.383
Total number of observations	685664	6640	41669
Number of reflections	53709
<I/σ(I)>	13.8	35.7	2.3
Completeness [%]	100.0	99.8	100
Redundancy	12.8	12.2	12.2
CC(1/2)	0.998	0.999	0.753

Crystallization Conditions

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