TABLE 1.
Data collection, phasing, and refinement statistics
Initial phase information was obtained from SAD using the data of tetragonal form of BacB. Phase information for the structure in the monoclinic space group was obtained by molecular replacement using the structure from the tetragonal form.
| Tetragonal form | Monoclinic form | ||
|---|---|---|---|
| I. Data Collection | |||
| Wavelength | 1.5418 Å | 1.5418 Å | |
| Resolution (Å) | 35.27-2.21 (2.33-2.21)a | 26.21-1.86 (1.96-1.86)a | |
| Unit cell parameters | a = b = 68.7 Å, c = 211.5 Å | a = 45.9 Å, b = 118.5 Å, c = 46.9 Å, β = 97.2° | |
| Space group | P41212 | P21 | |
| Total number of reflections | 573250 (76162) | 226869 (26730) | |
| Number of unique reflections | 25906 (3264) | 39949 (4989) | |
| Completeness (%) | 98.1 (87.0) | 95.5 (81.9) | |
| Multiplicity | 22.1 (23.3) | 5.7 (5.4) | |
| Rmergeb (%) | 10.2 (38.1) | 6.7 (59.8) | |
| <I>/σ (I) | 31.3 (10.1) | 15.3 (2.7) | |
| II. Phasing | |||
| Co2+ (SAD) | Molecular Replacement | ||
| Resolution bin (Å) | FOM | Model: A chain of Tetragonal form | |
| 35.0-8.43 | 0.31 | Phaser Statistics | |
| 8.43-5.29 | 0.36 | Z-Score46.24 | |
| 5.29-4.12 | 0.34 | LLG Final 1491.35 | |
| 4.12-3.49 | 0.32 | ||
| 3.49-3.08 | 0.28 | ||
| 3.08-2.78 | 0.23 | ||
| 2.78-2.56 | 0.18 | ||
| 2.56-2.38 | 0.14 | ||
| Mean | 0.25 | ||
| III. Refinement | |||
| Rcrystc (%) | 0.22 | 0.19 | |
| Rfreed (%) | 0.28 | 0.23 | |
| Rmsbond (Å) | 0.01 | 0.01 | |
| Rmsangle (degree) | 1.52 | 1.48 | |
a Values for outer shells are given in parentheses.
b Rmerge = Σj|<I> − Ij|/Σ<I> where Ij is the intensity of the jth reflection and <I> is the average intensity.
c Rcryst = Σhkl|Fo − Fc|/Σhkl|Fo|.
d Rfree was calculated as for Rcryst but on 5% of the data excluded from the refinement calculation.