Table 2. Data collection, processing and refinement statistics of EcAhpC1-186-YFSKHN.
| Ox. EcAhpC1-186-YFSKHN | Red. EcAhpC1-186-YFSKHN | |
|---|---|---|
| Wavelength (Å) | 1.000 | 1.000 |
| Crystal-to-detector distance (mm) | 360 | 420 |
| Rotation range per image (°) | 1 | 1 |
| Total rotation range (°) | 140 | 140 |
| Exposure time per image (s) | 5 | 5 |
| Space group | P21 | P21 |
| Unit cell parameters (Å,°) | ||
| a= | 99.47 | 100.49 |
| b= | 134.73 | 135.65 |
| c= | 107.53 | 106.49 |
| α= | 90 | 90 |
| β= | 111.06 | 111.22 |
| γ= | 90 | 90 |
| Molecules in asymmetric unit | 10 | 10 |
| Solvent content (%) | 60.72 | 60.96 |
| Resolution limits (Å) | 50.0–2.70 (2.85–2.70)a | 50.0–3.10 (3.21–3.10) |
| No. of reflections | 202994 | 138462 |
| Unique reflections | 69616 | 44808 |
| Multiplicity | 2.9 (2.9) | 3.1 (2.9) |
| Completeness (%) | 96.1 (91.3) | 92.9 (92.0) |
| Rmergeb(%) | 12.8 (58.4) | 11.7 (58.6) |
| <I//σ(I)> | 7.2 (1.8) | 8.9 (1.5) |
| CC1/2 | 98.4 (66.7) | 91.5 (66.3) |
| Refinement statistics | ||
| R-factorc (%) | 24.63 | 25.03 |
| R-freed (%) | 28.92 | 28.36 |
| Number of waters | 320 | 19 |
| Number of sulphates | 23 | 14 |
| Number of glycerol | 22 | − |
| MolProbity statistics | ||
| Ramachandran favoured (%) | 97.3 | 98.2 |
| Ramachandran outliers (%) | 0 | 0 |
| Clashscore | 0.61 | 0.39 |
| R.M.S. deviations | ||
| Bond lengths (Å) | 0.006 | 0.007 |
| Bond angles (˚) | 0.994 | 0.946 |
| Overall B values | ||
| From Wilson plot (Å2) | 48.20 | 89.60 |
| Mean B value (Å2) | 30.31 | 81.83 |
aValues in parentheses refer to the corresponding values of the highest resolution shell.
bRmerge = ΣΣi|Ih − Ihi|/ΣΣi Ih, where Ih is the mean intensity for reflection h.
cR-factor = Σ||FO| − |FC||/Σ|FO|, where FO and FC are measured and calculated structure factors, respectively.
dR-free = Σ||FO| − |FC|/Σ|FO|, calculated from 5% of the reflections selected randomly and omitted during refinement.