7X1B

Crystal structure of peptide KAGQVVTI 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	2018-11-21
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	50.442, 81.715, 109.234
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.268 - 1.399
R-factor	0.1548
Rwork	0.154
R-free	0.17870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wzz
RMSD bond length	0.008
RMSD bond angle	1.084
Data reduction software	HKL-2000
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.268	1.449
High resolution limit [Å]	1.399	1.399
Number of reflections	87950	8489
<I/σ(I)>	19.42
Completeness [%]	98.0
Redundancy	7.3
CC(1/2)	1.000	0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	0.2 M Sodium thiocyanate, 20% w/v Polyethylene glycol 3350