Table 1 NMR data collection and refinement statistics for the final set of 25 accepted structures.

From: Mechanism and evolution of the Zn-fingernail required for interaction of VARP with VPS29

 

Total

VPS29

VARP

Structural restraints

NOE-derived distance restraints

      Intraresidue

 

33

39

      Sequential

 

22

40

      Medium (2 ≤ |i-j|≤4)

 

24

17

      Long (|i-j| > 4)

 

40

2

      Total

 

119

98

      Intermolecular

49

  

Dihedral angle restraints

   

      χ1

 

None

11

Template non-crystallographic symmetry restraints for VPS29 (to pdb 2R17)

Backbone

      Stronga

Residues 7–19, 60–148

  

      Mediumb

Residues 1–6, 20–59, 149–181

  

Sidechain

      Mediumb

Residues 1, 3–6, 20–24, 26, 28–29, 31–59, 149–151, 153, 155–160, 162, 164, 166–171, 173, 175–181

  

      Weakc

Residues 2, 25, 27, 30, 152, 154, 161, 163, 165, 172, 174

  

Structural statistics for accepted structures

     Number of accepted structures

25

  

Mean XPLOR-NIH energy terms (mean ± s.d., kcal.mol−1)

      E(total)

−1694.0 ± 23.1

  

      E(van der Waals)

175.8 ± 4.3

  

      E(NCS)d

153.8 ± 14.2

  

      E(distance restraints)

39.8 ± 8.3

  

Restraint violations (mean ± s.d.)

      Distance (Å)

0.081 ± 0.065

  

      Dihedral angles (°)

0.99 ± 0.50

  

      Max. distance restraint violation (Å)

0.646

  

      Max. dihedral angle violation (°)

2.00

  

RMS deviations from the ideal geometry

      Bond lengths (Å)

0.0024

  

      Bond angles (°)

0.68

  

      Improper angles (°)

0.51

  

Average pairwise atomic rmsd (±s.d.)

     (N, Cα, C’ atoms)

 

0.10 ± 0.03 Åe

0.33 ± 0.12 Åf

     (All heavy atoms)

 

0.21 ± 0.04 Åe

0.69 ± 0.15 Åf

  1. aForce constant 100.0 kcal mol−1.
  2. bForce constant 2.0 kcal mol−1.
  3. cForce constant 0.1 kcal mol−1.
  4. dNCS energy terms are reported for the structures prior to addition of the unstructured tails of VPS29; no NCS terms are active during the final stage of the calculation when these tails are added.
  5. eResidues 1–181.
  6. fResidues 710–721.