3VFS

crystal structure of HLA B*3508LPEP-P5Ala , peptide mutant P5-ala

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	2011-02-18
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9536
Spacegroup name	P 21 21 21
Unit cell lengths	50.771, 81.535, 111.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.799 - 1.850
R-factor	0.173
Rwork	0.171
R-free	0.21610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zhk
RMSD bond length	0.007
RMSD bond angle	1.080
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.805	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.120	0.463
Number of reflections	40200	5788
<I/σ(I)>	15.1	5.07
Completeness [%]	99.8	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.2M ammonium acetate, 16% PEG 4K, 0.1M sodium citrate pH5.6, vapor diffusion, hanging drop, temperature 293K