Table 2. Crystal structures, Atomic Models and SAXS data.

Stoichiometry (Stoic) and Porod Debye (PD) were calculated from the SAXS data. Flexibility (% Order) was calculated from what the number of amino acids (AA) modeled in the crystal structure (pdb) and what the number of AA present in the SAXS sample. Agreement to the SAXS data (χ²) was determined for the crystal structure, from a single model with missing AA added back (CHIMERA), and with the missing AA and potential flexible domains allowed to move using a version of CHARMM implemented in BILBOMD. The fit of the crystal within the shape was determined by eye.

	Exp SAXS Stoic	AA- saxs sample	AA- pdb	% order	Predicted Model Sequence vs SAXS	PD	Crystal, χ2	Full- length χ2	Fit to SAXS, χ2	Fit of crystal within shape
S0949	1	151	139	92%	+32/−10	4	1.64	1.41		yes
s0953	3:1	465	457	98%	ok	3.6	12.		2.1	partly
s0957	1:1	327	318	97%	ok	4	1.3			yes
s0968	1:2 or 2:2	466	484	96%	ok	3.0	1.5			partly
s0975	1	343	281	82%	ok	4	11	3.3		yes
s0980	2:2	338	290	86%	−6aa	3.7	15	2.4		partly
s0981	3	674	610	90%	−102 aa	3.7	2.84	3.24		partly
s0985	2	863	842	98%	0-42 vary	4	19/1.81	16		partly
s0987 conf1	1	496	381	94%	−2-24 vary	4	51	52	0.94	yes
s0987 conf2						4	11	13	1.04
S0992	1	126	107	85%	0-16 vary	4	114	14	2.8	yes
s0999	2	3178	3083	97%	ok	3.4	7.		3.9	partly

¹Addition of 5% tetramer for S0985 improved χ² to 1.8.