Table 1. X-ray data measurement and refinement statistics for CtDsbA.
| Data collection and processing | |
| Wavelength (Å) | 1.54187 |
| Resolution range (Å) | 43.3–2.7 (2.8–2.7) |
| Space group | P 21 21 2 |
| Unit cell dimensions | |
| a,b,c (Å) | 92.2, 98.1,44.8 |
| α, β, γ (°) | 90.0, 90.0,90.0 |
| Rmerge | 0.101 (0.401) |
| Rmeas (within I+/I-) | 0.110 (0.429) |
| Rmeas (all I+ & I-) | 0.109 (0.432) |
| Total number of observations | 82358 (737) |
| Total number unique | 11646 (102) |
| Mean((I)/sd(I)) | 19.6 (5.9) |
| Mn(I) half-set correlation CC(1/2) | 0.998 (0.880) |
| Completeness (%) | 100 (86.4) |
| Multiplicity | 7.1 (7.2) |
| Refinement and model quality | |
| Refinement | |
| ‡R-factor (%) | 24.76 (30.84) |
| §R-free (%) | 28.23 (38.54) |
| Number of atoms | 6176 |
| macromolecules | 3083 |
| ligands | |
| water | 22 |
| Protein residues | 390 |
| R.M.S.D from ideal geometry | |
| RMS(bonds) (Å) | 0.003 |
| RMS(angles) (°) | 0.69 |
| Molprobity analysis | |
| Ramachandran favored (%) | 96.84 |
| Ramachandran outliers (%) | 0.26 |
| Clashscore* | 6.36 ((100th percentile* (N = 186, 2.706 Å ± 0.25Å)) |
| Molprobity score** | 1.74 ((100th percentile* (N = 5290, 2.706 Å ± 0.25Å)) |
| Average B-factor (Å2) | 45.90 |
| macromolecules | 45.90 |
| Solvent | 44.20 |
Values in parentheses refer to the highest resolution shell
‡ Rfactor = Σh||Fobs|h − |Fcalc|h | /Σh|Fobs|h, where h defines the unique reflections
§ Rfree calculated over 5.0% of total reflections excluded from refinement
* Clashscore: 100th percentile is the best among structures of comparable resolution; 0th percentile is the worst. For clashscore the comparative set of structures was selected in 2004, for MolProbity score in 2006
** MolProbity score combines the clashscore, rotamer, and Ramachandran evaluations into a single score, normalized to be on the same scale as X-ray resolution