4QRQ

Crystal Structure of HLA B*0801 in complex with HSKKKCDEL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-14
Detector	ADSC QUANTUM 210
Wavelength(s)	0.954
Spacegroup name	P 21 21 21
Unit cell lengths	50.836, 81.511, 110.789
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.394 - 1.700
R-factor	0.1829
Rwork	0.181
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m05
RMSD bond length	0.007
RMSD bond angle	1.098
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000		1.900
High resolution limit [Å]	1.700	10.000	1.800
Rmerge	0.093	0.030	0.551
Number of reflections	51051
<I/σ(I)>	17.45	48.02	3.92
Completeness [%]	99.6	84.5	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	0.2M ammonium acetate, 16% PEG 4K, 0.1 tri-Na citrate, pH 5.6, vapor diffusion, hanging drop, temperature 277K