TABLE 3.
Data collection and refinement statistics
| SifA-SKIP(PH) | |
|---|---|
| Data collection | |
| ESRF beamline | ID14–EH4 |
| Wavelength (Å) | 0.939 |
| Space group | P21212 |
| Cell dimensions: a, b, c (Å) | 91.80, 110.87, 44.27 |
| Resolution range (Å)a | 47.4–3.3 |
| Total observations | 31,607 |
| Unique reflections | 7,176 |
| Multiplicity | 4.4 (3.7) |
| Completeness (%) | 99.3 (95.8) |
| Rsym (%)b | 9.1 (41.0) |
| 〈I/σ(I)〉 | 8.9 (3.0) |
| Refinement | |
| Resolution (Å) | 20-3.3 |
| No. reflections | 6,424 |
| Rwork/Rfree (%)c | 24.0/30.9 |
| No. atoms (SifA/SKIP(PH)) | 3,302 (2,488/814) |
| Average B-factors (Å2), SifA/SKIP(PH) (main to side) | 50.9-50.8/49.4-49.5 |
| r.m.s.d.d | |
| Bond (Å) | 0.009 |
| Angles (°) | 1.34 |
| Chiral volume (A3) | 0.097 |
| Ramachandran plot (%) | |
| Most favored regions | 85.1 |
| Additionally allowed regions | 14.7 |
| PDB accession code | 3HW2 |
a Values in parentheses are those for the last shell.
b Rmerge = ΣhklΣi|Ii(hkl) − 〈Ihkl〉|/ΣhklΣiIi(hkl), where I is an individual reflection measurement and 〈I〉 is the mean intensity for symmetry-related reflections.
c Rcryst = Σhkl‖Fo| − |Fc‖/Σhkl|Fo|, where Fo and Fc are observed and calculated structure factors, respectively. Rfree is calculated for 9.8% of randomly selected reflections excluded from refinement.
d Root mean square deviation from ideal values.