7R7X

Crystal structure of HLA-B*5701 complex with an HIV-1 Gag-derived epitope QW9

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	2016-10-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	69.540, 82.577, 157.303
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.936 - 2.099
R-factor	0.1852
Rwork	0.183
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a1m
RMSD bond length	0.004
RMSD bond angle	0.658
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	2.180
High resolution limit [Å]	2.000	4.520	2.100
Rmerge	0.100	0.035	0.676
Rmeas	0.109	0.039	0.740
Rpim	0.043	0.015	0.294
Number of reflections	53731	5665	5285
<I/σ(I)>	6.1
Completeness [%]	99.9	99.5	99.3
Redundancy	6.3	6.1	6
CC(1/2)		0.999	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	15-20% w/v PEG4000, 20% w/v 2-propanol, 0.1 M MES, pH 6.5