9MEF

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE VMXi
Synchrotron site	Diamond
Beamline	VMXi
Temperature [K]	100
Detector technology	CCD
Collection date	2024-05-15
Detector	AGILENT ATLAS CCD
Wavelength(s)	0.976254
Spacegroup name	P 21 21 21
Unit cell lengths	50.750, 81.304, 110.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.490 - 1.270
R-factor	0.19823
Rwork	0.197
R-free	0.22691
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.729
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.490	4.090	1.430
High resolution limit [Å]	1.270	3.510	1.270
Rmerge	0.114	0.078
Rmeas		0.081
Number of reflections	77999	5932	3900
<I/σ(I)>	7.3
Completeness [%]	100.0		91.7
Redundancy	7.1
CC(1/2)	0.997	0.996	0.483

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	15% PEG4000, 0.1m citrate acid pH5.4, 0.2M ammonium acetate