Table 1.
Data collection and refinement statistics
| T. maritima SecA bound to ADP | |
|---|---|
| Data collection | |
| Resolution limit (Å) | 1.897 |
| Space group | P 21 21 21 |
| Cell dimensions | |
| a, b, c (Å) | 64.404, 110.16, 115.863 |
| α, β, γ (°) | 90, 90, 90 |
| Total reflections | 364622 |
| Rsym | 0.086 (0.059) |
| Mean I/σI | 13.21 (1.24) |
| Completeness (%) | 98.8 (97.0) |
| Redundancy | 3.0 (2.8) |
| Wavelength (Å) | 0.97914 |
| Refinement | |
| Resolution range (Å) | 39.92 – 1.897 |
| Rwork/Rfree (%) | 17.86/22.64 |
| Number of reflections | |
| Total | 65151 |
| Rfree | 3300 |
| No. non-hydrogen atoms | 7090 |
| Protein | 6598 |
| Ligand/ion | 28 |
| Average B-factor | 28.54 |
| Protein | 28.32 |
| Ligand/ion | 18.36 |
| Solvent | 32.23 |
| R.m.s deviations | |
| Bond lengths (Å) | 0.009 |
| Bond angles (°) | 1.11 |
| Ramachandran analysis (%) | |
| Favored | 98 |
| Allowed | 1.7 |
| Outliers | 0 |
Statistics for the highest-resolution shell are shown in parentheses. Rsym=ΣhklΣi|Ii(hkl)−I(hkl)|/ΣhklΣi|Ii(hkl)|, where I(hkl) is the integrated intensity of the reflection. R=Σ|Fobs−Fcalc|/ΣFobs, where Fobs and Fcalc are observed and calculated structure factors, respectively. Rfree was calculated with 5% of the reflections.