Table 2.
Data collection and refinement statistics.
| rkbPAP-sulfate | rkbPAP-fluoride | |
| Crystal Parameters | ||
| Unit cell lengths (Å) | a = b = 148.03 c = 160.09 | a = 85.72 b = 188.45 c = 192.40 |
| Unit cell angle (°) | α = β = γ = 90.0 | α = β = γ = 90.0 |
| Space group | I41 | P212121 |
| Crystal dimensions (mm) | 0.5 × 0.2 × 0.2 | 0.5 × 0.3 × 0.3 |
| Diffraction Dataa | ||
| Temperature (K) | 293 | 100 |
| Resolution Range (Å) | 50.0 – 2.40 | 50.0 – 2.20 |
| Observations (I > 0σ (I)) | 152,476 | 425,475 |
| Unique reflections (I > 0σ (I)) | 55,092 | 142,147 |
| Completeness (%) | 82.0 (52.0) | 89.4 (65.1) |
| Rsymb | 0.115 (0.302) | 0.075 (0.34) |
| Refinement | ||
| cRfactor | 0.1712 | 0.2237 |
| Rfree | 0.2113 | 0.2543 |
| RMSDd bond lengths (Å) | 0.007 | 0.007 |
| RMSDd bond angles (°) | 1.285 | 1.233 |
| Ramachandran Plot (%) | ||
| Most favoured | 83.2 | 83.3 |
| Additionally allowed | 15.1 | 15.1 |
| Generously allowed | 1.2 | 1.2 |
| Disallowed | 0.5 | 0.7 |
aValues in parentheses are for the outer resolution shells. bRsym = Σh Σi|Ih,i - <Ih>|/Σh Σi Ih,i where Ih,i is the intensity of the ith measurement of reflection h and <Ih> is the average value over multiple measurements. cRfactor = Σ||Fobs|-|Fcalc||/Σ|Fobs|, where the R-factor is calculated based on the reflections used in the refinement (90% of the total data) and R-free is calculated using the remaining 10% of the data. dRMSD = root mean square deviation.