7R7Y

Crystal structure of HLA-B*5701 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	2014-06-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	50.335, 81.828, 109.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.804 - 1.601
R-factor	0.1549
Rwork	0.153
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a1m
RMSD bond length	0.009
RMSD bond angle	1.075
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.118	0.050	0.657
Rmeas	0.121	0.051	0.676
Rpim	0.028	0.012	0.157
Total number of observations	1117738
Number of reflections	60505	3257	2974
<I/σ(I)>	11.9
Completeness [%]	100.0	99.5	100
Redundancy	18.5	17.5	18.5
CC(1/2)		0.999	0.956

Crystallization Conditions

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