Table 1.
Data processing and refinement statistics.
| A. Data | Wide-open | Closed |
|---|---|---|
| PDB ID | 3UB5 | 3U4L |
| Spwace Group | P212121 | P212121 |
| Unit cell dimensions (Å) | a=38, b=72, c=186.8 | a=38.3, b=71.1, 172.0 |
| Resolution range (Å) | 85-2.2 | 85-2.6 |
| No. unique reflections | 26,998 | 14,947 |
| Average redundancy | 3.2 | 5.8 |
| Completeness (%)a | 95.4 (71.8) | 98.3 (97.4) |
| I/σa | 6.8 (2.2) | 5.4 (2.0) |
| Rsym (%)a,b | 5.9 (23.3) | 9.1 (37) |
|
| ||
| B. Refinement
| ||
| No. of protein atoms | 3914 | 3789 |
| No. of ATP atoms | 31 | 31 |
| No. of calcium atoms | 2 | 2 |
| No. of solvent atoms | 143 | 27 |
| Rcryst (%) | 21.4 | 25.1 |
| Rfree (%) | 29.1 | 32.7 |
| Estimated coordinate error (Å) | 0.35 | 0.54 |
| Geometry | ||
| r.m.s.d. bonds (Å) | 0.014 | 0.012 |
| r.m.s.d. angles (°) | 1.86 | 1.67 |
| Average B-factors (Å2) | ||
| Protein | 36.2 | 44.5 |
| Calcium | 51.7 | 34.8 |
| ATP | 40.8 | 51 |
| Water | 34.3 | 33.2 |
|
| ||
| C. Ramachandran analysis
| ||
| Bad rotamers (%) | 6.4 | 6.7 |
| Ramachandran outliers (%) | 1.4 | 1.8 |
| Ramachandran favored (%) | 92.9 | 90.4 |
a
All values in parentheses are for the highest resolution shell.
b