7N5Q

Peptide-MHC complex of mouse H2-Db presenting PA224 with E4C mutation

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	PIXEL
Collection date	2019-10-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.98
Spacegroup name	P 1
Unit cell lengths	46.410, 61.770, 71.680
Unit cell angles	111.33, 91.19, 91.77

Refinement procedure

Resolution	25.320 - 1.760
R-factor	0.182
Rwork	0.180
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pqy
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.360	46.360	1.790
High resolution limit [Å]	1.760	8.970	1.760
Rmerge	0.093	0.036	0.905
Rmeas	0.110	0.042	1.063
Rpim	0.057	0.022	0.552
Total number of observations	261890	2025	14947
Number of reflections	71639	544	4047
<I/σ(I)>	9.4	20.9	2.4
Completeness [%]	97.5	98.7	96.3
Redundancy	3.7	3.7	3.7
CC(1/2)	0.996	0.997	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	20% PEG2000, 0.1M KSCN, 2% MPD