4U1K

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	46.270, 49.130, 107.460
Unit cell angles	91.37, 93.57, 95.75

Refinement procedure

Resolution	48.860 - 2.090
R-factor	0.1783
Rwork	0.176
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i4w
RMSD bond length	0.017
RMSD bond angle	1.857
Data reduction software	XDS (0.1.16)
Data scaling software	Aimless (2.5.5)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.860	48.860	2.140
High resolution limit [Å]	2.090	9.350	2.090
Rmerge	0.098	0.049	0.358
Rpim	0.087	0.040	0.317
Total number of observations	107642	1286	8017
Number of reflections	54249
<I/σ(I)>	4.8	9.5	2
Completeness [%]	97.5	97.4	95.7
Redundancy	2	2.1	2
CC(1/2)	0.983	0.993	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	0.1 M Sodium Cacodylate, pH 6, 15% PEG 8000, 15% Glycerol