Table 2.

Structural statistics of PRE-based structural ensembles.

PDB: 2MQS
BMRB: 25048
Restraints to TOAC at P4′ of THP
HN 25 aaa *3 TOAC = 75
HCH3 11aab *3 TOAC = 33
Restraints to TOAC at P7′ of THP
HN 23 aac * 3 TOAC = 69
HCH3 14 aad *3 TOAC = 42
Total PRE-based distance restraints = 219
Ambiguous restraints
5 aae of HPX domain and 12 aaf of THP
	RMS deviations
All backbone atoms (Å)g	0.31
All heavy atoms (Å)g	0.36
Backbone to crystal structure of HPX domain (3C7X, Å)h	0.62
Q-factor for PRE-based distance restraintsh	0.13
Number of violations larger than 2 or 1 Å	1i, 3j
Statistics of overall structural quality	Mean Score
Procheck G-factor (all dihedrals)	0.01
Molprobityk	1.44
Residues in most favored regions of Ramachandran plot l	84.5 %
Residues in additional allowed regions	14.5 %

^aA327, L329, G331, F341, M350, D351, R362, I368, E373, K375, D376, G377, F379, A393 – E396, G425, Y428, N439, S466, G469, Y476, F477, K482

^bL329(δ²), L364(δ²), L419(δ¹), L442 (δ¹, δ²), V344(γ¹, γ²), V349(γ¹), V380(γ²), V473(γ¹, γ²)

^cL329, F341, R345, N346, G352, E373, G377, D391, A393 – L395, F420, W421, G425 – Y428, E441, F467 – G469, D471, Y476

^dL329(δ²), L419(δ¹), L442 (δ²), L491(δ¹), V335(γ²), V344(γ¹, γ²), V349(γ¹), V380(γ¹, γ²), V389 (γ¹, γ²), V473(γ¹, γ²)

^eR330, R343, R345, F360, E392

^fP(P3), I(P1′), A(P2′), Q(P4′) x three chains of homotrimer

^gCalculated based on the 15 lowest energy structures.

^hCalculated based on the best structure ranked by HADDOCK score.

ⁱL442(δ²)

^jL395(H_N), Y428(H_N), G352(H_N)

^kMolprobity score combines the clash score, rotamers and Ramachandran evaluation into a single score.

^lRamachandran plot analysis (%) from Procheck-NMR.