Table 1.
PvdF SeMet data collection and refinement statistics
| SeMet | |
|---|---|
| Data collection | |
| Beamline | SSRL 12–2 |
| Wavelength (Å) | 0.9795 |
| Space group | P21 |
| Cell dimensions; a, b, c (Å), (°) | 127.9 92.7 127.9 90 90.11 90 |
| Resolution (Å) | 38.74 – 2.3 (2.38 – 2.3) |
| Rmergea | 0.089 (0.381) |
| Total observations | 324216 (14816) |
| Total unique observations | 121662 (5715) |
| Mean ((I) / sd(I)) | 9.2 (2.2) |
| Completeness (%) | 91.8 (87.4) |
| CC(l/2) | 0.909 (0.856) |
| Redundancy | 2.7 (2.6) |
| Refinement | |
| Resolution (Å) | 38.67 – 2.3 (2.38 – 2.3) |
| Rcrystb | 0.2270 (0.2930) |
| Rfreec | 0.2494 (0.3019) |
| Total unique observations | 121938 (12169) |
| No. of non-hydrogen atoms | 17617 |
| Protein | 16963 |
| Ligand | 328 |
| Water | 326 |
| rms deviation bonds (Å) | 0.037 |
| rms deviation angles (°) | 2.31 |
| Overall mean B-factor (Å2) | 39.3 |
| Ramachandran plot analysise | |
| Favored region | 96.53 |
| Allowed region | 3.47 |
| DDF | |
| Chain A; occupancy, B-factor (Å2) | 1.0, 30.5 |
| Chain B; occupancy, B-factor (Å2) | none |
| Chain C; occupancy, B-factor (Å2) | 0.69, 25.8 |
| Chain D; occupancy, B-factor (Å2) | 1.0, 31.5 |
| Chain E; occupancy, B-factor (Å2) | 0.72, 25.8 |
| Chain F; occupancy, B-factor (Å2) | 0.66, 25.3 |
| Chain G; occupancy, B-factor (Å2) | 1.0, 21.5 |
| Chain H; occupancy, B-factor (Å2) | 1.0, 29.6 |
a
Rmerge = Σh|Ih - <I>|/ΣhIh, where Ih is the intensity of reflection h, and <I> is the mean intensity of all symmetry-related reflections
b
Rcryst = Σ||Fo| - |Fc||/Σ|Fo|, Fo and Fc are observed and calculated structure factor amplitudes.
c
Five percent of the reflections were initially reserved to create an Rfree test set used during each subsequent round of refinement.