Predicting Homogeneous Pilus Structure from Monomeric Data and Sparse Constraints

Table 1

Overview of calculations.

Index^1	Pilus type	Distance constraints^2	1st cluster^3	Detailed symmetric info.^4				Cutoff^5 (Å)
				Rise (Å)	Rotation angle (°)	Radius (Å)	Units per turn
GC1	T4Pa	None	18.10%	11.35	99.32	18.96	3.62	2.50
GC2	T4Pa	F1/E5, N99/R112	36.00%	10.61	100.80	20.28	3.57	2.50
GC3^*	T4Pa	F1/E5, N99/R112, R30/E49, V9/L16	28.60%	11.58	99.36	18.63	3.62	1.75
GC4	T4Pa	F1/E5, N99/R112, R30/E49, V9/L16, K76/D153, K74/E113	50.00%	11.87	98.62	18.69	3.65	1.75
TCP1	T4Pb	None	10.00%	7.69	100.08	27.88	3.60	2.50
TCP2^*	T4Pb	R26/L76 R26/E83; K68/I179; V9/V16 M1/E5	21.80%	8.16	98.92	26.08	3.64	2.50
PG1	T2SS	None	7.20%	14.62	76.85	16.08	4.68	2.50
PG2^*	T2SS	D48/R87, E29/K51, R78/D124, R78/D117, I10/L16, F1/E5	55.00%	10.42	83.00	20.25	4.34	1.75
GC5	T4Pa	F1/E5, N99/R112, R30/E49, V9/L16,	72.58%	10.97	100.42	19.16	3.59	1.75
TCP3	T4Pb	R26/L76, R26/E83, K68/I179, V9/V16, M1/E5	60.00%	7.44	98.72	25.90	3.65	2.50
PG3	T2SS	D48/R87, E29/K51, R78/D124, R78/D117, I10/L16, F1/E5	55.00%	10.75	86.32	20.03	4.17	1.75

Indices of calculations, GC: the GC pilus, TCP: the TCP, PG: the T2SS pseudopilus (PulG pilus).
²Distance constraints applied to the calculations, in the form of atom pairs.
³Percentage of decoys in the largest cluster.
⁴Detailed symmetric information of picked decoys (with the lowest energy score) from the largest cluster, described by the rise along the axis, the rotation angle, the radius of COM (center of mass) of each subunit, and also the number of subunits per turn.
⁵Cutoffs applied in clustering processes.
^*Calculation selected for high-resolution sampling in the second step.
Calculation in high-resolution mode.
Constraint defining a distance no less than 10 Å.