8ESH

Structure of chimeric HLA-A*02:01 bound to CMV peptide

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]	100
Detector technology	PIXEL
Collection date	2022-02-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	I 2 3
Unit cell lengths	147.373, 147.373, 147.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.160 - 2.720
R-factor	0.2194
Rwork	0.215
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hhn 1s9w 4qrt 5vge 1q94 2bnr 6rpb
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	104.210	104.210	2.850
High resolution limit [Å]	2.720	9.010	2.720
Rmerge	0.102	0.039	0.733
Rmeas	0.105	0.040	0.785
Rpim	0.024	0.010	0.276
Total number of observations	252693	8000	14916
Number of reflections	14511	438	1895
<I/σ(I)>	24.9	72.8	2.2
Completeness [%]	99.9	99.8	99.4
Redundancy	17.4	18.3	7.9
CC(1/2)	0.999	1.000	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294.15	0.2 M Sodium Fluoride, 0.1 M BIS-TRIS propane pH 8.5, 20-24% PEG 3350