8VDD

Crystal structure of Proinsulin C-peptide 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	2021-02-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95374
Spacegroup name	C 1 2 1
Unit cell lengths	158.833, 40.698, 92.604
Unit cell angles	90.00, 109.52, 90.00

Refinement procedure

Resolution	43.640 - 2.600
R-factor	0.2238
Rwork	0.221
R-free	0.27980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.565
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]	43.640	2.720
High resolution limit [Å]	2.600	2.600
Rmerge		0.663
Rmeas	0.346
Rpim	0.141	0.300
Number of reflections	17563	2117
<I/σ(I)>	3.6	2.2
Completeness [%]	99.8
Redundancy	5.7
CC(1/2)	0.951	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293.15	0.2 M K Na tartrate, 14% w/v PEG 20,000 with seeding and additive C8 silver bullet