7X00

Crystal structure of peptide VSFIEFVGW in complex with HLA-B5801

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-15
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	50.715, 82.055, 110.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.453 - 1.450
R-factor	0.1436
Rwork	0.143
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5im7
RMSD bond length	0.005
RMSD bond angle	0.798
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.453	1.502
High resolution limit [Å]	1.450	1.450
Number of reflections	80874
<I/σ(I)>	14.4
Completeness [%]	98.4
Redundancy	7.4
CC(1/2)	0.998	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	293	0.04 M Citric acid, 0.06 M BIS-TRIS propane, 20% w/v Polyethylene glycol 3350