Table 2.
Data collection and refinement statisticsa.
| AKNc | AKDr | AKNc V28I/V118I/V173I | |
|---|---|---|---|
| Space group | P41212 | C2 | P41212 |
| Unit cell parameters (Å) | a = b = 105.5, c = 84.3 | a = 100.6, b = 52.5, c = 89.3, | a = b = 105.4, c = 83.8 |
| Wavelength (Å) | 1.0000 | 0.9793 | 0.9793 |
| Data collection statistics | |||
| Resolution range (Å) | 50.00-1.99 (2.06-1.99) | 50.00-1.75 (1.81-1.75) | 50.00-1.90 (1.97-1.90) |
| Number of reflections | 33142 (3227) | 41960 (4159) | 37833 (3703) |
| Completeness (%) | 99.9 (100.0) | 99.8 (99.7) | 99.9 (100.0) |
| Rmerge b | 0.078 (0.491) | 0.115 (0.756) | 0.090 (0.781) |
| Redundancy | 14.1 (12.8) | 7.1 (7.0) | 7.1 (7.1) |
| Mean I/σ | 49.4 (7.5) | 19.6 (3.8) | 24.9 (3.5) |
| Refinement statistics | |||
| Resolution range (Å) | 50.00-1.99 | 50.00-1.75 | 50.00-1.90 |
| Rcryst c/Rfree d (%) | 17.1/20.8 | 18.6/22.9 | 17.5/21.1 |
| RMSD bonds (Å) | 0.022 | 0.020 | 0.022 |
| RMSD angles (deg) | 2.4 | 2.1 | 2.4 |
| Average B factor (Å2) | 33.6 | 31.3 | 27.8 |
| Number of water molecules | 173 | 108 | 129 |
| Ramachandran favored (%) | 98.6 | 97.6 | 98.1 |
| Ramachandran allowed (%) | 1.4 | 2.4 | 1.9 |
aValues in parentheses are for the highest-resolution shell.
bRmerge = ∑h∑|Ii(h) − < I(h) >|/∑h∑iIi(h), where Ii(h) is the intensity of an individual measurement of the reflection and < I(h) > is the mean intensity of the reflection.
cRcryst = ∑h||Fobs| − |Fcalc||/∑h|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.
dRfree was calculated as Rcryst using 5% of the randomly selected unique reflections that were omitted from structure refinement.