3VFV

crystal structure of HLA B*3508 LPEP-P9Ala, peptide mutant P9-ala

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	2011-12-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9536
Spacegroup name	P 21 21 21
Unit cell lengths	50.800, 81.500, 110.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.681 - 1.550
R-factor	0.1717
Rwork	0.170
R-free	0.20380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zhk
RMSD bond length	0.006
RMSD bond angle	1.073
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.611	1.650
High resolution limit [Å]	1.550	1.550
Rmerge	0.049	0.234
Number of reflections	66782	11170
<I/σ(I)>	24.04	8.01
Completeness [%]	99.1	98.2

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