TABLE 1.
Data collection and refinement statistics for Pf12short
Values in parentheses are for the highest resolution shell.
| Data collection | |
| Spacegroup | P212121 |
| a, b, c (Å) | 41.66, 76.87, 85.05 |
| α, β, γ (degree) | 90, 90, 90 |
| Wavelength (Å) | 0.9795 |
| Resolution range (Å) | 42.52-1.90 (2.00-1.90) |
| Measured reflections | 159,043 |
| Unique reflections | 22,181 |
| Redundancy | 7.2 (7.2) |
| Completeness (%) | 99.8 (99.7) |
| I/σ(I) | 16.1 (3.8) |
| Rmergea | 0.058 (0.507) |
| Refinement statistics | |
| Resolution (Å) | 42.50-1.90 (1.95-1.90) |
| Rworkb/Rfreec | 0.240/0.289 (0.306/0.391) |
| No. of atoms | |
| Protein | 1,772 |
| Solvent | 51 |
| B values (Å2) | |
| Protein | 41.0 |
| Solvent | 44.4 |
| Root mean square deviation from ideality | |
| Bond lengths (Å) | 0.011 |
| Bond angles (degree) | 1.30 |
| Ramachandran statistics (%) | |
| Most favored | 94.8 |
| Allowed | 5.2 |
| Disallowed | 0.0 |
a Rmerge = Σhkl Σi|Ihkl,i − [Ihkl]|/ΣhklΣiIhkl,i, where [Ihkl] is the average of symmetry-related observations of a unique reflection.
b Rwork = Σ|Fobs − Fcalc|/ΣFobs, where Fobs and Fcalc are the observed and the calculated structure factors, respectively.
c Rfree is R using 5% of reflections randomly chosen and omitted from refinement.