4U1M

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 21 21 21
Unit cell lengths	51.060, 81.340, 110.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.470 - 1.180
R-factor	0.1631
Rwork	0.162
R-free	0.18020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i4w
RMSD bond length	0.024
RMSD bond angle	2.438
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]	55.470	55.470	1.210
High resolution limit [Å]	1.180	5.280	1.180
Rmerge	0.053	0.034	0.721
Rpim	0.022	0.014	0.294
Total number of observations	1076025	12341	72735
Number of reflections	150669
<I/σ(I)>	17.5	45.7	3
Completeness [%]	99.1	99.4	96
Redundancy	7.1	6.5	6.8
CC(1/2)	0.999	0.998	0.823

Crystallization Conditions

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