7WZZ

Crystal structure of peptide KAGQVVTIW 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	50.767, 81.582, 109.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.222 - 1.305
R-factor	0.1431
Rwork	0.143
R-free	0.16900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5im7
RMSD bond length	0.012
RMSD bond angle	1.241
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]	38.222	1.352
High resolution limit [Å]	1.305	1.305
Number of reflections	109358	10635
<I/σ(I)>	23.45
Completeness [%]	98.5
Redundancy	7.3
CC(1/2)	0.999	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	0.2M Sodium thiocyanate, 20%(w/v) Polyethylene glycol 3,350