7R7W

Crystal structure of HLA-B*5301 complex with an HIV-1 Gag-derived epitope QW9 S3T variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2020-06-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	50.659, 82.421, 110.395
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.600 - 1.170
R-factor	0.1335
Rwork	0.132
R-free	0.15750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a1m
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.190
High resolution limit [Å]	1.170	3.420	1.170
Rmerge	0.063	0.038	0.936
Rmeas	0.071	0.043	1.063
Rpim	0.031	0.019	0.493
Total number of observations	762868
Number of reflections	151918	6387	5899
<I/σ(I)>	6.9
Completeness [%]	97.6	96.1	95.6
Redundancy	5	5	4.2
CC(1/2)		0.998	0.561

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	30% w/v PEG8000, 0.2 M sodium acetate, 0.1 M sodium cacodylate trihydrate, pH 6.5