3SPV

Crystal structure of a peptide-HLA complex

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	2010-11-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.984
Spacegroup name	P 21 21 21
Unit cell lengths	50.560, 81.460, 110.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.584 - 1.300
R-factor	0.1971
Rwork	0.196
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m05
RMSD bond length	0.006
RMSD bond angle	1.036
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000		1.400
High resolution limit [Å]	1.300	10.000	1.300
Rmerge	0.074	0.033	0.454
Rmeas		0.036	0.485
Number of reflections	111282	240	21688
<I/σ(I)>	14.9	30.48	4.36
Completeness [%]	99.1	79.7	98.1
Redundancy	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	298	15-20% PEG 4000, 0.2M ammonium acetate, 0.1M Na-Citrate, pH 5.6, vapor diffusion, temperature 298K