4WDI

Weak TCR binding to an unstable insulin epitope drives type 1 diabetes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.917
Spacegroup name	P 1
Unit cell lengths	46.930, 62.690, 72.670
Unit cell angles	68.11, 85.79, 85.18

Refinement procedure

Resolution	29.518 - 2.313
R-factor	0.21
Rwork	0.206
R-free	0.28340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.598
Data reduction software	GDA
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.518	29.518	2.370
High resolution limit [Å]	2.313	10.350	2.310
Rmerge		0.029	0.351
Rmeas	0.120
Rpim	0.081	0.029	0.430
Total number of observations	64672	770	4916
Number of reflections	30132
<I/σ(I)>	8.6	23.5	2
Completeness [%]	90.2	95	91.5
Redundancy	2.1	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	20% PEG 3350, 0.2 M Sodium malonate, and 0.1 M Bis-Tris Propane, pH 6.5