5MER

Human Leukocyte Antigen A02 presenting ILAKFLHEL

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	2014-10-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 2
Unit cell lengths	118.970, 170.280, 45.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.060 - 1.880
R-factor	0.1863
Rwork	0.184
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i4w
RMSD bond length	0.019
RMSD bond angle	1.967
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.060	34.060	1.930
High resolution limit [Å]	1.880	8.410	1.880
Rmerge	0.108	0.047	0.666
Rpim	0.044
Total number of observations	545975
Number of reflections	76630
<I/σ(I)>	10.8	22.1	3.2
Completeness [%]	99.9	98.4	100
Redundancy	7.1	6.3	7.6
CC(1/2)	0.997	0.998	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M ammonium sulphate, 0.1M MES pH7, 25% PEG 8000