Table 2.
Data collection and refinement statistics.
| Data collection | |
|---|---|
| Space group | C2 |
| Cell dimensions | |
| a, b, c (Å) | 250.378, 147.678, 143.972 |
| α, β, γ (°) | 90.000, 103.852, 90.000 |
| Resolution range (Å) | 50.00–2.85 (2.90–2.85) |
| Rmerge (%)a | 15.0 (106.8) |
| CC1/2b | (0.744) |
| I/σ(I) | 14.0 (1.5) |
| Completeness (%) | 99.7 (99.9) |
| Redundancy | 8.2 (8.6) |
| Refinement | |
| Resolution (Å) | 50–2.85 (2.92–2.85) |
| No. of reflections | 117,634 (7732) |
| Rwork/Rfree (%)c | 19.2 (27.0)/23.0 (31.0) |
| No. of atoms | |
| Protein | 24,569 |
| Ligand | 103 |
| Water | 161 |
| Mean B (Å2) | |
| Protein | 82.0 |
| Ligand | 94.7 |
| Water | 48.8 |
| R.m.s deviations | |
| Bond lengths (Å) | 0.007 |
| Bond angles (°) | 0.922 |
| Ramachandran analysis | |
| Favored region (%) | 97.01 |
| Allowed region (%) | 2.73 |
| Outliers (%) | 0.26 |
The numbers in parentheses represent values for the highest resolution shell
aRmerge = ∑|Ii − Im|/∑Ii, where Ii is the intensity of the measured reflection and Im is the mean intensity of all symmetry related reflections
bCC1/2 is the correlation coefficient of the half datasets
cRwork = Σ||Fobs| − |Fcalc||/Σ|Fobs|, where Fobs and Fcalc are observed and calculated structure factors
Rfree = ΣT||Fobs| − |Fcalc||/ΣT|Fobs|, where T is a test data set of about 1.7 % of the total reflections randomly chosen and set aside prior to refinement