TABLE 1.
Crystallographic data and refinement statistics for Scabin structures from S. scabies
| Diffraction data and refinement statistics | Scabin-apo | Scabin-PJ34 | Scabin-P6-E |
|---|---|---|---|
| X-ray source | CLSI-08-ID-1 | CLSI-08-ID-1 | CLSI-08-ID-1 |
| Wavelength (Å) | 0.97949 | 0.97949 | 0.97949 |
| Unit cell parameters (Å) | a = 87.7, b = 61.0, c = 37.8, α = 90.0, β = 99.64, γ = 90.0 | a = 87.47, b = 61.18, c = 38.03, α = 90.0, β = 100.379, γ = 90.0 | a = 87.17, b = 60.53, c = 37.94, α = 90.0, β = 100.25, γ = 90.0 |
| Space group | C2 | C2 | C2 |
| Resolution range (Å)a | 50.0–1.45 (1.48–1.45) | 43.02–1.6 (1.667–1.6) | 42.89–1.40 (1.48–1.45) |
| Data completeness (%) | 94.4 | 99.7 | 99.5 |
| Rsym (%) | 4.8 (87.6) | 3.5 (60.27) | 3.5 (86.32) |
| Redundancy | 4.3 (4.1) | 3.8 (3.7) | 3.7 (3.5) |
| Average I/σ(I) | 18.81 (2.15) | 23.33 (2.56) | 20.44 (1.69) |
| Molecular replacement program | MolRep | Phenix | Phenix |
| Rwork (%)b | 16.3 | 16.6 | 16.3 |
| Rfree (%)c | 19.7 | 18.8 | 17.7 |
| No. of atoms in protein | 1319 | 1326 | 1326 |
| No. of waters | 183 | 143 | 195 |
| Root mean square deviation from ideal bond length (Å) | 0.024 | 0.009 | 0.008 |
| Root mean square deviation from ideal bond angles (degrees) | 2.21 | 1.05 | 1.16 |
| B-Factors (Å2) for Scabin | 20.8 | 34.76 | 30.83 |
| B-Factors (Å2) for water | 25.0 | 39.25 | 44.78 |
| Ramachandran plot favored (%) | 98.14 | 97.00 | 97.00 |
| Ramachandran plot outliers (%) | 1.86 | 0.00 | 0.61 |
a Values in parenthesis are for the highest resolution shell.
b |Σ‖Fo| − |Fc‖Σ|Fo|, where |Fo| and |Fc| are the observed and calculated structure factor amplitudes, respectively.
c The Rfree value was calculated with a random 5% subset of all reflections excluded from refinement.