Table 1. Statistics of hMcl-1(171–327) NMR Structure.
| Completeness of stereo-specific assignments [%]a | |
| αCH2 of Gly | 55 (6/11) |
| βCH2 | 38 (27/71) |
| Val and Leu methyl groups | 100 (27/27) |
| Conformationally restricting distance constraints | |
| Intra-residue [i = j] | 1052 |
| Sequential [|i-j| = 1] | 1062 |
| Medium range [1 < |i-j| < 5] | 1197 |
| Long range [|i-j| ≥ 5] | 1058 |
| Total | 4369 |
| Didedral angle constraints | |
| φ | 113 |
| ψ | 113 |
| Number of constraints per residue (170–327) | 29.1 |
| Number of long range constraints per residue (170–327) | 6.7 |
| CYANA target function [Å2] | 0.88±0.12 |
| Number of distance constraints violations per CYANA conformer | |
| 0.2–0.5 Å | 0 |
| > 0.5 Å | 0 |
| Number of dihedral-angle constraint violations per CYANA conformer | |
| > 5° | 0 |
| Average rmsd to the mean CNS coordinates [Å] | |
| Α-helices,b backbone heavy atoms N, Cα, C’ | 0.42±0.05 |
| Α-helices,b all heavy atoms | 0.88±0.07 |
| Residues 172–312, backbone heavy atoms N, Cα, C’ | 0.65±0.13 |
| all residues, all heavy atoms | 1.05±0.10 |
| PROCHECK [38] G-factors raw score | |
| (φ and ψ/all dihedral angles)c | 0.34/0.22 |
| PROCHECK [38] G-factor Z - score | |
| (φ and ψ/all dihedral angles)c | 1.65/1.30 |
| MOLPROBITY[39] clash score (raw/Z - score)c | 20.88/−2.06 |
| AutoQF R/P/F/DP scores [40] (%) | 96/97/96/81 |
| Ramachandran plot summaryc | |
| most favorable regions | 92.7 |
| additionally allowed regions | 7.3 |
| generously allowed regions | 0.0 |
| disallowed regions | 0.0 |
a
Related to pairs with non-degenerate chemical shift.
b
Regular secondary element: α-helical residues 173–191, 204–235, 240–253, 262–280, 284–301, 303–308 and 311–319.
c
Ordered residues: 172–192,194–198, 204–235, 238–255, 262–321 with dihedral angle order parameters S(φ) and S(ψ) > 0.90. Z-scores were computed relative to corresponding structure quality measures for high resolution X-ray crystal structures [42].