TABLE 2.
X-ray data collection and model refinement statistics
| Parameter | Value for the PRa
|
|
|---|---|---|
| PR1 (PDB 2RKG) | PR2 (PDB 2RKF) | |
| Data collection statistics | ||
| Wavelength (Å) | 0.97 | 0.97 |
| Temperature (K) | 100 | 100 |
| Space group | P61 | P61 |
| a = b, c (Å) | 62.0, 83.9 | 61.9, 84.1 |
| Resolution (Å) | 1.80 (1.83-1.80) | 1.80 (1.86-1.80) |
| Redundancy | 5.5 (4.1) | 6.0 (4.3) |
| Completeness (%) | 98.7 (94.1) | 98.6 (88.9) |
| Rmergeb | 0.04 (0.36) | 0.04 (0.32) |
| Average I/σ(I) | 34.8 (2.8) | 37.5 (2.4) |
| Wilson B (Å2) | 30.5 | 26.6 |
| Refinement statistics | ||
| Resolution range (Å) | 29.0-1.8 (1.85-1.80) | 25.0-1.8 (1.85-1.80) |
| R value (%)c | 19.14 (24.0) | 18.94 (22.7) |
| Rfree value (%)d | 24.84 (28.5) | 24.79 (25.1) |
| Average B factor (Å2) | 35.8 | 32.9 |
| B factor for LPV (Å2) | 28.1/28.1 | 29.3/25.3 |
| RMSD bond length (Å) | 0.011 | 0.012 |
| RMSD bond angle (°) | 1.39 | 1.45 |
| Ramachandran plot | ||
| Most favored regions (%) | 95.7 | 92.5 |
| Allowed regions (%) | 4.3 | 7.5 |
a
Statistics for the highest resolution shell are in parentheses.
b
Rmerge = (Ihkl − 〈I〉)/Ihkl, where the average intensity 〈I〉 is taken over all symmetry-equivalent measurements and Ihkl is the measured intensity for any given reflection.
c
R value = ‖Fo| − |Fc‖/|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively.
d
Rfree is equivalent to the R value but is calculated for 5% of the reflections chosen at random and omitted from the refinement process.