4U1N

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	2012-12-06
Detector	PSI PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	50.980, 81.230, 110.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.230 - 1.770
R-factor	0.1655
Rwork	0.164
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i4w
RMSD bond length	0.020
RMSD bond angle	2.040
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]	81.230	81.230	1.820
High resolution limit [Å]	1.770	7.920	1.770
Rmerge	0.090	0.021	0.752
Rpim	0.035	0.009	0.296
Total number of observations	334467	4058	24523
Number of reflections	45559
<I/σ(I)>	17.7	64.5	2.8
Completeness [%]	100.0	99.9	100
Redundancy	7.3	6.7	7.4
CC(1/2)	0.999	1.000	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	10% PEG 6000, 10mM magnesium chloride