3VFU

crystal structure of HLA B*3508 LPEP-P7Ala, peptide mutant P7-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	2010-12-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9536
Spacegroup name	P 21 21 21
Unit cell lengths	50.316, 80.580, 109.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.884 - 1.650
R-factor	0.1915
Rwork	0.190
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zhk
RMSD bond length	0.007
RMSD bond angle	1.133
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.910	19.884	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge		0.029	0.478
Number of reflections	54048
<I/σ(I)>	19.1	20.2	1.6
Completeness [%]	99.4	98.1	98.6
Redundancy	7.2	6.6	7

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