Table 1.
X-ray data collection and refinement statistics
| TcpB-C(243–423) | |
|---|---|
| Data collection | |
| X-ray source | SSRLa 9-2 |
| Wavelength (Å) | 1.0 |
| Space group | R32:H |
| No. molecules/AUb | 1 |
| Unit cell parameters (Å; °) | a = b = 63.29, c = 236.29; α = β = 90, γ = 120 |
| Resolution (Å) | 39.4–1.53 (1.80–1.76) |
| Completeness (%) | 99.9 (100.0) |
| Total observations | 144,061 (7,938) |
| Mean I/σ(I) | 26.9 (12.4) |
| Multiplicity | 3.8 (3.8) |
| Rpimc | 0.016 (0.053) |
| Structure refinement | |
| No. unique reflections refined against | 26,883 |
| Reflections in Rfree set | 1,342 |
| Rworkd (%) | 17.8 |
| Rfreee (%) | 19.8 |
| r.m.s.d.,f bond lengths (Å) | 0.008 |
| r.m.s.d., bond angles (°) | 0.99 |
| No. atoms | |
| Protein atoms (no H) | 1,384 |
| O atoms from waters | 141 |
| Ligand/ion atoms | 20 |
| B values | |
| Protein atoms (Å2) | 25.2 |
| Water oxygen atoms (Å2) | 30.8 |
| Ligand atoms (Å2) | 35.9 |
| Ramachandran outliers (%) | 0 |
| Ramachandran favored (%) | 100 |
| PDB code | 6MIC |
Note—Values in parentheses are for the highest resolution shell (1.8 Å - 1.76 Å).
a Stanford Synchrotron Radiation Lightsource.
b Asymmetric unit.
cRpim = Σhkl{1/(Nhkl − 1)}1/2Σi |Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl).
d Rwork = Σhkl‖Fobs| − |Fcalc‖/Σhkl|Fobs|.
e Rfree is the cross-validation R factor for 5% of the reflections against which the model was not refined.
f r.m.s.d., root mean square deviation.