TABLE 2.
Data collection and refinement statistics
All values in parentheses are given for the highest resolution shell. r.m.s., root mean square.
| FBA-tb in complex with compound TD3 | Native FBA-tb | |
|---|---|---|
| Data collection | ||
| Resolution (Å) | 47.9–1.9 (2.0–1.9) | 46.5–2.35 (2.5–2.35) |
| Wavelength (Å) | 0.9795 | 0.9795 |
| Unique reflections/multiplicity | 114,281/3.3 (16,596/3.4) | 61,704/3.5 (8,877/3.4) |
| Completeness (%) | 99.5 (99.7) | 99.3 (98.8) |
| Average I/σ(I) | 10 (2.1) | 3.8 (1.9) |
| Rpima | 0.08 (0.50) | 0.11 (0.33) |
| Space group | C2 | C2 |
| Unit cell parameters | ||
| a, b, c (Å) | 335.4, 43.0, 102.6 | 335.9, 43.2, 103.0 |
| α, β, γ (°) | 90, 99.4, 90 | 90, 99.6, 90 |
| Refinement | ||
| Number of reflection used | 107,083 | 56,699 |
| Number of atoms | ||
| Protein | 9,848 | 9,384 |
| Water | 866 | 804 |
| Hetero | 48 | 42 |
| Rcryst (%)b | 16.9 | 21.1 |
| Rfree (%)c | 21.4 | 26.1 |
| Root mean square deviation | ||
| Bond length (Å) | 0.008 | 0.006 |
| Bond angle (°) | 1.02 | 0.98 |
| Average B-factor/r.m.s. (Å2) | 17.7/4.9 | 23.6/5.6 |
| Ramachandran analysisd (%) | ||
| Favored regions | 98.8 | 98.0 |
| Allowed regions | 1.2 | 2.0 |
| Luzzati error in coordinates (Å) | 0.23 | 0.32 |
a Rpim = Σhkl √(1/N − 1)Σi|Ii(hkl) − ¯Ii(hkl)|/Σhkl ΣiIi(hkl) with i running over the number of independent observations of reflection hkl.
b Rcryst = Σhkl‖Fo(hkl)| − |Fc(hkl)‖/Σhkl|Fo(hkl)|.
c Rfree = ΣhklT‖Fo(hkl) − |Fc(hkl)‖/ΣhklT|Fo(hkl)| where T is a test data set randomly selected from the observed reflections prior to refinement. The test data set was not used throughout refinement and contained 7.5% of the total unique reflections.
d Analyzed by MolProbity.