TABLE 2.
Refinement statistics
| Crystal structure |
||||||
|---|---|---|---|---|---|---|
| WT·pyruvate complex | WT·ketobutyrate complex | WT·pyruvate + succinic semialdehyde complex | WT·4-hydroxyl-2-ketoheptane-1,7-dioate complex | R70A·pyruvate complex | D42A | |
| Number of atoms | ||||||
| Protein | 3,828 | 3,800 | 3,806 | 3,828 | 11,473 | 3,808 |
| Water | 1,091 | 815 | 808 | 803 | 1,858 | 896 |
| Hetero | 62 | 60 | 100 | 132 | 65 | 68 |
| Rcryst (%)a | 15.2 | 15.5 | 13.0 | 15.3 | 14.4 | 16.5 |
| Rfree (%)b | 17.9 | 18.5 | 15.4 | 17.9 | 18.4 | 19.3 |
| Root mean square deviation | ||||||
| Bond length (Å) | 0.018 | 0.011 | 0.014 | 0.004 | 0.010 | 0.017 |
| Bond angle (°) | 1.65 | 1.32 | 1.39 | 0.868 | 1.25 | 1.46 |
| Average B-factor (Å2) | 24.2 | 32.4 | 23.9 | 35.9 | 21.2 | 24.6 |
| Ramachandran analysisc (%) | ||||||
| Favored regions | 99.6 | 99.5 | 99 | 99 | 98.8 | 98.6 |
| Allowed regions | 0.4 | 0.5 | 1 | 1 | 1.2 | 1.4 |
| Atomic coordinate error (Å) | 0.16 | 0.17 | 0.13 | 0.24 | 0.16 | 0.19 |
| Protein Data Bank accession codes | 4B5S | 4B5T | 4B5U | 4B5V | 4B5W | 4B5X |
a Rcryst = Σhkl‖Fo(hkl)| − |Fc(hkl)‖/Σhkl|Fo(hkl)|.
b Rfree = ΣhklÎT‖Fo(hkl) − |Fc(hkl)|/ΣhklÎT|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 7.5–10% of the total unique reflections.
c Analyzed by Molprobity.