4U1J

HLA class I micropolymorphisms determine peptide-HLA landscape and dictate differential HIV-1 escape through identical epitopes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-01-30
Detector	PSI PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	50.910, 81.740, 111.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.610 - 1.380
R-factor	0.1716
Rwork	0.170
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i4w
RMSD bond length	0.022
RMSD bond angle	2.113
Data reduction software	XDS (0.1.27)
Data scaling software	Aimless (2.1.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.610	55.610	1.420
High resolution limit [Å]	1.380	6.190	1.380
Rmerge	0.107	0.059	0.975
Rpim	0.043	0.025	0.382
Total number of observations	686282	7770	51679
Number of reflections	95297
<I/σ(I)>	9.9	23	2.7
Completeness [%]	100.0	99.7	100
Redundancy	7.2	6.4	7.4
CC(1/2)	0.997	0.994	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	10% PEG 6000, 10mM magnesium chloride