9MDA

Conformational flexibility in HLA-B8: peptide tuning structural and dynamical changes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2023-12-03
Detector	MAR CCD 300 mm
Wavelength(s)	0.87313
Spacegroup name	P 21 21 21
Unit cell lengths	50.740, 81.550, 110.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.770 - 1.600
R-factor	0.20348
Rwork	0.202
R-free	0.23947
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.786
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.790	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.065
Number of reflections	65307	3265
<I/σ(I)>	7.2
Completeness [%]	100.0	78
Redundancy	6.4	3.5
CC(1/2)	0.998	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	12.5-16% PEG 4000,100mM citrate acid pH5.5 ,100mM ammonium acetate