TABLE 3.
Refinement statisticsa
| Parameter | Soaked structure | Cocrystallized structure |
|---|---|---|
| Resolution limits (Å) | 20-2.7 | 20-2.15 |
| No. of reflections used in refinement | 22,784 | 43,035 |
| No. of protein atoms/solvent atoms/cofactor atoms | 4,925/60/149 | 4,918/288/96 |
| Rcryst (Rfree) | 0.215 (0.290) | 0.203 (0.272) |
| Deviations from ideal values in: | ||
| Bond distances (Å) | 0.015 | 0.018 |
| Bond angles (°) | 1.610 | 1.761 |
| Torsion angles (°) | 7.558 | 7.158 |
| Chiral-center restraints (Å3) | 0.101 | 0.096 |
| Plane restraints (Å) | 0.005 | 0.006 |
| VDW repulsions (Å) | 0.258 | 0.164 |
| Main chain B-factors (Å2) | 0.530, 0.931 | 0.837, 1.091 |
| Side chain B-factors (Å2) | 1.572, 2.473 | 2.012, 3.126 |
| DPI based on Rfree (Å) | 0.355 | 0.210 |
| Ramachandran statistics (%) | 87.5/11.6/0.5/0.3 | 86.7/11.5/1.3/0.5 |
| Average B-factors of atoms in the protein/solvent/CoA1/CoA2 (Å2) | 88.9/63.9/82.8/117.5 | 78.1/64.5/72.9/NA |
a
Rcryst = ∑hkl||Fo| − |Fc||/∑hkl|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes. Rfree is the same as Rcryst for 5% of the data randomly omitted from refinement. The number of reflections excludes the Rfree subset. DPI is the data precision index based on the free R-factor as calculated by REFMAC (26). The Ramachandran statistics indicate the fraction of residues in the most favored, additionally allowed, generously allowed, and disallowed regions of the Ramachandran diagram, respectively, as defined by PROCHECK (21). NA, not applicable.