4QRP

Crystal Structure of HLA B*0801 in complex with HSKKKCDEL and DD31 TCR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	74.160, 252.190, 79.450
Unit cell angles	90.00, 101.97, 90.00

Refinement procedure

Resolution	19.850 - 2.900
R-factor	0.2086
Rwork	0.206
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m05 PDB ENTRY 1KGC
RMSD bond length	0.007
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER-TNT (BUSTER 2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000		3.000
High resolution limit [Å]	2.900	10.000	2.900
Rmerge	0.128	0.048	0.574
Number of reflections	62727
<I/σ(I)>	9.62	21.25	2.82
Completeness [%]	99.6	87	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