7ZT7

Structure of E8 TCR in complex in human MR1 bound to 5FSA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	91.460, 104.420, 117.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.790 - 1.840
R-factor	0.20948
Rwork	0.207
R-free	0.25456
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5u6q
RMSD bond length	0.008
RMSD bond angle	1.450
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.790	1.870
High resolution limit [Å]	1.840	1.840
Rmerge	0.087	4.221
Rmeas	0.090	4.452
Rpim	0.023	1.377
Number of reflections	98078	4794
<I/σ(I)>	15.5	0.4
Completeness [%]	100.0	98.8
Redundancy	14.7	9.9
CC(1/2)	1.000	0.323

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Sodium fluoride, 0.1 M Bis-Tris propane pH 8.5, 20% PEG 3350