8VDU

Crystal structure of hybrid insulin peptide (InsC8-15-IAPP74-80) bound to HLA-DQ8

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	PIXEL
Collection date	2018-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	72.319, 138.116, 101.832
Unit cell angles	90.00, 102.50, 90.00

Refinement procedure

Resolution	49.040 - 3.500
R-factor	0.2094
Rwork	0.207
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.625
Data reduction software	autoXDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.400	3.500
High resolution limit [Å]	3.500	3.500
Number of reflections	28794	4228
<I/σ(I)>	4.6	2
Completeness [%]	97.9
Redundancy	4.2
CC(1/2)	0.907	0.414

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293.15	0.2 M Monopotassium phosphate, 17% PEG 8K