6ZKZ

Crystal structure of InhA:01 TCR in complex with HLA-E (F116C) bound to InhA (53-61 H4C)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9119
Spacegroup name	P 21 21 21
Unit cell lengths	70.810, 107.890, 118.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.850 - 2.300
R-factor	0.22563
Rwork	0.224
R-free	0.26731
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w1w 5eu6
RMSD bond length	0.002
RMSD bond angle	1.170
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.810	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.081	0.840
Rpim	0.022	0.223
Number of reflections	40998	1989
<I/σ(I)>	19.7	2.7
Completeness [%]	99.9	98.96
Redundancy	14.8	14.8
CC(1/2)	0.999	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.1 M Tris pH 8.5, 20% (w/v) PEG 4000, 15% Glycerol