6ZKY

Crystal structure of InhA:01 TCR in complex with HLA-E (S147C) bound to InhA (53-61 H3C)

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	2019-11-29
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	72.040, 108.870, 119.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.080 - 2.650
R-factor	0.22898
Rwork	0.227
R-free	0.27281
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w1w 5eu6
RMSD bond length	0.002
RMSD bond angle	1.184
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]	60.080	2.700
High resolution limit [Å]	2.650	2.650
Rmerge	0.141	2.442
Rpim	0.037	0.657
Number of reflections	27789	1288
<I/σ(I)>	15.2	1
Completeness [%]	99.8	95.76
Redundancy	15	14.1
CC(1/2)	0.999	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.1 M Sodium chloride, 0.1 M BIS-TRIS pH 6.5, 1.5 M Ammonium sulfate