4U1I

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 I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-16
Detector	PSI PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	51.250, 81.490, 110.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.630 - 1.920
R-factor	0.1782
Rwork	0.176
R-free	0.20750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	homology model based on PDB entry 4I4W
RMSD bond length	0.018
RMSD bond angle	1.915
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]	45.630	45.630	1.970
High resolution limit [Å]	1.920	8.590	1.920
Rmerge	0.231	0.052	1.454
Rpim	0.091	0.021	0.563
Total number of observations	264095	3189	20022
Number of reflections	35895
<I/σ(I)>	11.8	30.2	3.7
Completeness [%]	99.7	99.3	99.8
Redundancy	7.4	6.7	7.6
CC(1/2)	0.995	0.998	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	0.1 M HEPES pH 7.0, 20% PEG 4000 and 0.2 M ammonium sulphate