6GH4

HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P2-Gln.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	48.317, 76.412, 111.309
Unit cell angles	99.39, 99.83, 93.50

Refinement procedure

Resolution	67.467 - 2.160
R-factor	0.2041
Rwork	0.202
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gh1
RMSD bond length	0.003
RMSD bond angle	0.588
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.470	2.200
High resolution limit [Å]	2.160	2.160
Rmerge	0.177
Number of reflections	81277	3904
<I/σ(I)>	4.3
Completeness [%]	98.0	92.9
Redundancy	3.3	2.6
CC(1/2)	0.976	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.5	2.4 M Ammonium Sulphate, 0.1 M HEPES, pH 7