Table 2.
Data collection and refinement statistics (Molecular replacement)
| DN37CPE | DN37CPE-D48A | CPE-CLD2 complex | ||
|---|---|---|---|---|
|
| ||||
| Data collection | ||||
| Space group | C2 | C2 | C2 | |
| Cell dimensions | ||||
| a, b, c (Å) | 191.7, 128.3, 137.2 | 190.6, 128.0, 136.4 | 369.6, 100.3, 265.4 | |
| α, β, γ (°) | 90.0, 133.8, 90.0 | 90.0, 133.8, 90.0 | 90.0, 119.7, 90.0 | |
| Resolution (Å) | 47.0–1.9 (1.941.90)* | 98.4–1.9 (1.94–1.9) |
20.0–3.4 (3.5–3.4) | |
| Rsym or Rmerge | 6.5 (122.0) | 14.6 (144.5) | 20.7 (77.8) | 17.4 (64.3) |
| I/σI | 17.42 (1.57) | 7.42 (1.26) | 5.55 (1.05 | 7.7 (1.7) |
| Completeness (%) | 98.2 (95.1) | 99.2(94.8) | 81.9 (47.4) | 53.7 (9.7) |
| Redundancy | 7.66 (7.34) | 7.32 (6.9) | 3.4 (1.9) | 4.0 (2.65) |
| Refinement | ||||
| Resolution (Å) | 47–1.9 | 49.23–1.9 | 20–3.4 | |
| No. reflections | 185641 | 185455 | 96758 | |
| Rwork/ Rfree | 17.6/19.7 | 17.5/19.6 | 20.4/24.0 | |
| No. atoms | ||||
| Protein | 13415 | 13397 | 34326 | |
| Ligand/ion | 1947 | 1870 | 0 | |
| Water | 1762 | 1685 | 0 | |
| B-factors | ||||
| Protein | 44.4 | 48.0 | 117.9 | |
| Ligand/ion | 59.9 | 63.0 | n/a | |
| Water | 52.8 | 56.5 | n/a | |
| R.m.s deviations | ||||
| Bond lengths (Å) | 0.010 | 0.0096 | 0.010 | |
| Bond angles (°) | 1.09 | 1.09 | 1.37 | |
Number of crystals for each structure should be noted in footnote.
*
Values for the highest resolution shell are given in parentheses.