4O2C

An Nt-acetylated peptide complexed with HLA-B*3901

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97916
Spacegroup name	P 21 21 21
Unit cell lengths	50.845, 81.459, 110.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.559 - 1.802
R-factor	0.1759
Rwork	0.174
R-free	0.20150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bst
RMSD bond length	0.002
RMSD bond angle	0.701
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	41844
Completeness [%]	99.6	99.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1M ammonium acetate, 0.1M Bis-Tris (pH 6.5), 17% (w/v) PEG 10000, VAPOR DIFFUSION, HANGING DROP, temperature 277K