TABLE 1.
Crystallography data collection and refinement statistics
| Parameter | Value(s) for: |
|
|---|---|---|
| B204 apo | B204 AMP-PNP | |
| PDB code | 4R2H | 4R2I |
| Data collection and processing | ||
| Wavelength (Å) | 1.03317 | 0.97950 |
| Resolution range (Å) | 38.65–1.96 (2.029–1.959)a | 44.08–2.05 (2.123–2.05) |
| Space group | P21 21 21 | P21 21 21 |
| Unit cell dimensions (α = β = γ = 90°) | a = 51.9, b = 58.0, c = 67.4 | a = 52.4, b = 58.3, c = 67.3 |
| Total reflections (no.) | 274,398 (26,967) | 243,037 (24,879) |
| Unique reflections (no.) | 15,165 (1,495) | 13,061 (1,327) |
| Multiplicity | 6.3 (6.3) | 3.4 (3.5) |
| Completeness (%) | 100.0 (100.00) | 100.0 (100.0) |
| Mean I/sigma(I) | 7.4 (2.5) | 8.6 (1.7) |
| Rmergeb | 0.061 (0.315) | 0.073 (0.426) |
| Refinement statistics | ||
| Rworkc | 0.1806 | 0.1829 |
| Rfreed | 0.2273 | 0.2361 |
| RMSD | ||
| Bond lengths (Å) | 0.008 | 0.017 |
| Bond angle (°) | 1.1 | 1.7 |
| Average B factor (Å2) | ||
| Protein | 33.6 | 31.1 |
| Ligand | No ligand | 39.0 |
| Solvent | 36.5 | 32.0 |
| No. of atoms | ||
| Protein | 1,684 | 1,722 |
| Ligand | 0 | 32 |
| Solvent | 89 | 59 |
| Ramachandran statistics (%) | ||
| Favored regions | 97.04 | 95.1 |
| Allowed regions | 2.96 | 4.9 |
| Outliers | 0 | 0 |
a
Statistics for the highest-resolution shell are in parentheses.
b
Rmerge = ∑hkl ∑i|Ii(hkl) − <I(hkl)>|/∑hkl ∑i|Ii(hkl), where Ii(hkl) is the observed intensity and <I(hkl)> is the mean intensity of reflection hkl over all measurements of Ii(hkl).
c
Rwork = ∑||Fobs| − |Fcalc||/∑|Fobs|, where Fobs and Fcalc are the observed and calculated structure factors, respectively.
d
Rfree equals Rwork but is only applied to a test set of reflections (5%) that is not included in the crystallographic refinement.