9CH4

Crystal structure of shark nonclassical MHC CLASS I, UGA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	80
Detector technology	PIXEL
Collection date	2022-11-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	C 1 2 1
Unit cell lengths	165.773, 95.628, 112.372
Unit cell angles	90.00, 123.96, 90.00

Refinement procedure

Resolution	93.200 - 2.670
R-factor	0.2405
Rwork	0.239
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.625
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.200	2.780
High resolution limit [Å]	2.670	2.670
Rmerge	0.291	1.550
Rmeas	0.314	1.674
Rpim	0.119	0.627
Total number of observations	288789	32111
Number of reflections	41251	4586
<I/σ(I)>	6.5	1.3
Completeness [%]	99.6
Redundancy	7	7
CC(1/2)	0.987	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morpheus H8: 37.5 % v/v Precipitant Mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350), 0.1 M Sodium HEPES; MOPS (acid) pH 7.5, 0.1 M Amino acids