Table 1. Summary of data collection and refinement statistics.
| Data Collection Statistics | |
| Beamline | NSLS X29 |
| Wavelength (Å) | 0.979 |
| Temperature (K) | 100 |
| Space Group | C2 |
| Cell dimensions | |
| a, b, c (Å) | 192.5, 34.0, 82.9 |
| α, β, γ (°) | 90.0, 91.9, 90.0 |
| Total no. of reflections | 358026 |
| No. of unique reflections | 48465 |
| Resolution (Å) | 50.00 – 1.81 (1.90 – 1.81)a |
| Average I/σI | 16.0 (2.9) |
| Completeness (%) | 98.8 (96.2) |
| Redundancy | 7.5 (5.8) |
| R merge b | 10.1 (56.8) |
| Refinement Statistics | |
| R work/R free (%)c | 17.6/21.5 |
| No. atoms | |
| Protein | 4482 |
| Water | 282 |
| Average B-factor (Å2) | |
| Protein | 39.4 |
| Water | 43.8 |
| Rms deviations | |
| Bond lengths (Å) | 1.41 |
| Bond angles (°) | 0.014 |
| Ramachandran plotd | |
| Total favoured (%) | 98.2 |
| Total allowed (%) | 1.8 |
| Coordinate error (Å)e | 0.16 |
| PDB Code | 4O8V |
a
Values in parentheses correspond to highest resolution shell.
b
R merge = Σ Σ |I(k)−<I>|/Σ I(k) where I(k) and <I> represent the intensity values of the individual measurements and the corresponding mean values. The summation is over all unique measurements.
c
R work = Σ ∥Fobs|−k|Fcalc∥/|Fobs| where Fobs and Fcalc are the observed and calculated structure factors, respectively. R free is the sum extended over a subset of reflections (4.2%) excluded from all stages of the refinement.
d
As calculated using MOLPROBITY [82].
e
Maximum-Likelihood based coordinate error as determined by PHENIX [64].