TABLE 2.
Data collection and refinement statistics
| Parameter | X-ray sourcea
|
|
|---|---|---|
| PAL 4A | PAL 6C | |
| Experimental data | ||
| Wavelength (Å) | 1.0000 | 1.2398 |
| Space group | P61 | P61 |
| Unit cell parameters (Å) | 73.2 × 73.2 × 48.5 | 73.2 × 73.2 × 48.8 |
| Resolution limit (Å) | 40-2.0 (2.07-2.00) | 40-2.1 (2.18-2.10) |
| Total reflections | 72,234 | 92,286 |
| Unique reflections | 10,102 (968) | 8,716 (796) |
| Redundancy | 7.2 (6.5) | 10.6 (8.8) |
| Completeness (%) | 99.5 (97.1) | 99.1 (93.4) |
| Rsymb | 0.082 (0.376) | 0.084 (0.424) |
| Average I/σ (I) | 31.7 (5.3) | 31.2 (4.6) |
| Refinement details | ||
| Space group | P61 | P61 |
| Resolution (Å) | 30-2.0 | 30-2.1 |
| Reflection (working) | 9,590 | 8,282 |
| Reflection (test) | 485 | 409 |
| Rworkc | 0.208 | 0.199 |
| Rfreec | 0.249 | 0.215 |
| No. of water molecules | 41 | 44 |
| Root mean square deviation from ideal geometry | ||
| Bond length (Å) | 0.011 | 0.010 |
| Bond angle (°) | 1.273 | 1.283 |
| Avg B factors (Å) | ||
| Molecule A (main/side chain) | 32.9 (31.9/34.1) | 29.0 (28.3/29.9) |
| Waters | 37.7 | 33.4 |
a
The numbers in parentheses describe the relevant value for the last resolution shell.
b
Rsym = ΣIi − <I>/ΣI, where Ii is the intensity of the ith observation and <I> is the mean intensity of the reflections.
c
Rwork = Σ‖Fobs-Fcalc‖/ΣFobs, crystallographic R factor, and Rfree = Σ‖Fobs-Fcalc‖/ΣFobs when all reflections belong to a test set of randomly selected data.