Table 1.
Data collection and refinement statistics.
| Data collection | W136A | Wildtype |
|---|---|---|
| Cell dimensions (Å) | a=110.7, c=127.5 | a=111.0, c=129.0 |
| Wavelength (Å) | 1.0809 | 1.0809 |
| a Resolution (Å) | 40.0-1.7 (1.76-1.70) | 40.0-1.9 (1.97-1.90) |
| Observed reflections | 350,382 | 362,789 |
| Unique reflections | 33,056 | 23,768 |
| Redundancy | 10.6 | 15.3 |
| a Completeness (%) | 99.6 (99.5) | 97.9 (89.8) |
| a <I/σ> | 17.2 (4.1) | 18.6 (1.2) |
| a,b Rmerge | 0.064 (0.284) | 0.066 (0.657) |
|
| ||
| Refinement | ||
|
| ||
| Resolution (Å) | 40.0-1.7 | 40.0-1.9 |
| c Rwork/Rfree | 0.200/0.217 | 0.215/0.228 |
| Number of atoms | ||
| Protein | 1,422 | 1,431 |
| Detergent | 175 | 169 |
| Water | 127 | 79 |
| B-factors | ||
| Protein | 24.2 | 32.2 |
| Detergent | 49.2 | 59.6 |
| Water | 42.1 | 46.9 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.006 | 0.007 |
| Bond angle (°) | 1.19 | 1.15 |
a
Highest resolution shell is shown in parentheses.
b
Rmerge = Σ | Ii − <I> |/Σ |Ii
c
Rwork = Σ | Fo − Fc|/Σ Fo. Rfree is the cross-validation R factor for the test set of reflections (10% of the total) omitted in model refinement.