7M8U

Crystal Structure of HLA-B*35:01 in complex with IPFAMQMAY, an 9-mer epitope from SARS-CoV-2 spike (S896-904)

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	2020-06-06
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	51.238, 82.380, 111.011
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.060 - 1.450
R-factor	0.206
Rwork	0.204
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pra
RMSD bond length	0.010
RMSD bond angle	1.030
Data scaling software	Aimless (0.5.1)
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.520	46.520	1.470
High resolution limit [Å]	1.440	7.910	1.440
Rmerge	0.066	0.044	1.387
Rmeas	0.068	0.047	1.447
Rpim	0.019	0.014	0.405
Total number of observations	1114777	6540	47083
Number of reflections	84730	608	3897
<I/σ(I)>	16.4	45.2	1.8
Completeness [%]	99.7	98.6	93.6
Redundancy	13.2	10.8	12.1
CC(1/2)	0.999	0.998	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.2 sodium fluoride, 18% PEG 3350