Table I.
Data Collection and Refinement Statistics for Trichodiene Synthase-Ligand Complexes
| Ligands | Mg2+3-PPi-BTAC |
|---|---|
| Resolution Range (Å) | 50-2.85 |
| Reflections (measured/unique) | 127952/27585 |
| Completeness (%) (overall/outer shell) | 94.4/96.7 |
| Rmerge a (overall/outer shell) | 0.088/0.616 |
| <I/σ> (overall/outer shell) | 15.2/2.6 |
| Protein atoms (no.) b | 5717 |
| Solvent atoms (no.) b | 36 |
| Metal ions (no.) b | 3 |
| Ligand atoms (no.) b | 23 |
| Reflections used in refinement (work/free) | 25786/1306 |
| R/Rfree c | 0.216/0.265 |
| r.m.s. deviations | |
| bonds (Å) | 0.008 |
| angles (deg.) | 1.2 |
| dihedral angles (deg.) | 19.1 |
| improper dihedral angles (deg.) | 0.8 |
a
Rmerge = Σ|Ij-〈Ij〉|/ΣIj, where Ij is the observed intensity for reflection j and 〈Ij〉 is the average intensity calculated for reflection j from replicate data.
b
per asymmetric unit.
c
R = Σ||Fo| - |Fc||/Σ|Fo|, where R and Rfree are calculated by using the working and test reflection sets, respectively.