Table 2 Statistics for the final 55 conformer ensemble of the Vpr1-79–L-hHR23A223–363 complex.

From: Structure of HIV-1 Vpr in complex with the human nucleotide excision repair protein hHR23A

Number of NOE distance constraints

 

 Intra-residue (i − j = 0)

2377

 Sequential (i – j = 1)

1806

 Medium range (2 ≤ i − j ≤ 4)

1972

 Vpr long range (i − j ≥ 5)

327

 hHR23A long range (i − j ≥ 5)

830

 Vpr–XPCB intermolecular

81

 Vpr–UBA2 intermolecular

257

 Total

7650

Number of dihedral angle constraints

 ϕ

166

 ψ

164

 Total

330

Structural quality

 Violationsa

  Distance constraints (Å)

0.009 ± 0.001

  Dihedral angle constraints (deg)

0.276 ± 0.056

Deviation from idealized covalent geometry

 Bond lengths (Å)

0.001 ± 0.000

 Bond angles (deg)

0.385 ± 0.003

 Improper torsions (deg)

0.216 ± 0.006

Average root-mean-square deviation of atomic

 coordinates (Å)b,c

  Backbone heavy atoms

0.67 ± 0.06

  All heavy atoms

1.13 ± 0.05

Ramachandran analysis (%)c

 Most favorable regions

88.8 ± 1.8

 Additional allowed regions

10.5 ± 1.9

 Generously allowed regions

0.7 ± 0.5

 Disallowed regions

0 ± 0.1

  1. aNo individual member of the ensemble exhibited distance violations >0.5 Å or dihedral angle violations >5°.
  2. bCalculated for Vpr residues 14–78 and hHR23A residues 230–287 (XPCB) and 315–359 (UBA2) of individual structures with respect to the mean structure.
  3. cFlexible regions (Vpr residues 1–13 and 79, the linker residues GGSGGS, the hHR23A residues 223–229, 288–314 and 360–363, and the C-terminal His6 tag) were excluded from the statistics.
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