4U1L

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 I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-06-30
Detector	PSI PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 1
Unit cell lengths	46.020, 49.060, 107.840
Unit cell angles	91.13, 93.53, 95.70

Refinement procedure

Resolution	53.800 - 2.060
R-factor	0.1746
Rwork	0.173
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i4w
RMSD bond length	0.017
RMSD bond angle	1.848
Data reduction software	XDS (0.1.16)
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]	53.800	53.800	2.110
High resolution limit [Å]	2.060	9.210	2.060
Rmerge	0.102	0.038	0.407
Rpim	0.092	0.033	0.367
Total number of observations	112351	1298	8241
Number of reflections	56594
<I/σ(I)>	5.8	12.5	2.3
Completeness [%]	97.7	97.8	96.9
Redundancy	2	2.1	2
CC(1/2)	0.986	0.996	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	0.1 M TRIS pH 8.0, 15% PEG 4000 and 15% glycerol