4QRR

Crystal Structure of HLA B*3501-IPS in complex with a Delta-Beta TCR, clone 12 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	2013-12-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	C 2 2 21
Unit cell lengths	65.956, 192.149, 162.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.950 - 3.000
R-factor	0.2126
Rwork	0.210
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4flh pdb entry 3kln
RMSD bond length	0.007
RMSD bond angle	0.870
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall
Low resolution limit [Å]	45.950
High resolution limit [Å]	3.000
Number of reflections	22376
Completeness [%]	95.1
Redundancy	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	0.3 M KCN, 24% PEG 3350, 2% EG, 10 mM spermidine, 10 mM L-Proline, pH 8, vapor diffusion, hanging drop, temperature 277K