Table 1.
Statistics of the joint calculation by SSNMR and X-ray for DsbB(Cys41Ser).
| DsbB(Cys41Ser) | |||
|---|---|---|---|
|
| |||
| Refinement from datasets | X-ray | SSNMR | X-ray + SSNMR |
| NMR restraints | |||
| Distance restraints | |||
| Ambiguous NOE | - | 1334a | 1334a |
| Intra-residue | - | 518 | 518 |
| Inter-residue | - | 826 | 826 |
| Sequential (|i-j| = 1) | - | 560 | 560 |
| Medium range (1 < |i-j| < 5) | - | 254 | 254 |
| Long range (|i-j| > 5) | - | 2 | 2 |
| Dihedral angle restraints | |||
| φ, ψ | - | 372a | 372a |
| X-ray data | |||
| Resolution (Å) | 3.4 | - | 3.4 |
| No. reflections | 25269 | - | 25269 |
| Structure statistics | |||
| Violations (mean and s.d.) | |||
| Distance restraints (Å) | - | 0.088 (0.001) | 0.090 (0.001) |
| Dihedral angle restraints (°) | - | 0.102 (0.044) | 0.442 (0.105) |
| Deviations from idealized geometry | |||
| Bond lengths (Å) | 0.016 (0.001) | 0.017 (0.001) | 0.017 (0.001) |
| Bond angles (°) | 1.984 (0.019) | 1.979 (0.003) | 1.985 (0.003) |
| Impropers (°) | 8.836 (0.093) | 8.829 (0.100) | 8.782 (0.088) |
| Average r.m.s. deviationb (Å) | |||
| DsbB helical backbonec | 2.32 | 2.24 | 0.50 |
| Backbone | 2.36 | 3.40 | 1.35 |
| Heavy | 3.25 | 4.16 | 2.11 |
| Ramachandran space analysisd (%) | |||
| Most favored | 80.0 | 100.0 | 96.1 |
| Additionally allowed | 20.0 | 0.0 | 3.9 |
| Generously allowed | 0.0 | 0.0 | 0.0 |
| Disallowed | 0.0 | 0.0 | 0.0 |
Numbers in parentheses represent the uncertainties.
a
Since the unit cell of DsbB-Fab crystal has two DsbB asymmetric units, each DsbB has the same distance and dihedral angle restraints.
b
Average r.m.s. deviation was calculated among 10 lowest-energy structures out of 200.
c
The transmembrane helices consist of residues 17–30, 43–60, 72–85, 146–161.
d
Performed in PROCHECK55 for the crystal structure or one jointly-refined structure in DsbB transmembrane regions.