4Z78

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	CCD
Collection date	2012-02-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9173
Spacegroup name	P 21 21 21
Unit cell lengths	46.170, 151.570, 182.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.090 - 2.304
R-factor	0.1904
Rwork	0.188
R-free	0.23270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.744
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	182.230	182.230	2.360
High resolution limit [Å]	2.304	10.310	2.300
Rmerge		0.041	0.929
Rmeas	0.148
Rpim	0.055	0.019	0.399
Total number of observations	418482	4699	30238
Number of reflections	57725
<I/σ(I)>	10.4	21.3	3
Completeness [%]	100.0	99.8	100
Redundancy	7.2	6	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	4% PEG 4000, 0.1 M sodium acetate pH 4.6