Table 2.
Resolution range | 20 − 1.9, Å |
Protein atoms | 8,533 |
Solvent atoms | 392 |
Unique reflections | 76,528 |
Rwork* | 20.1, % |
Rfree† | 24.5, % |
rms deviation bond lengths | 0.024, Å |
rms deviation bond angles | 2.43° |
rms deviation between NCS related molecules | 0.32, Å |
Rwork = Σ(h,k,l) ∥Fo| − |Fc∥/Σ(h,k,l) |Fo|, where Fo and Fc are the observed and calculated structure factors, respectively.
Rfree = Σ(h,k,l)ɛT ∥Fo| − |Fc∥/Σ(h,k,l)ɛT |Fc|, where T is the test set containing a randomly selected 10% of the observed reflections omitted from the refinement process.