Table 1. Data Collection and Refinement Statistics.
| apo form | holo form | pyruvate form | |
|---|---|---|---|
| no. of cofactors in the asymmetric unit | none | four triazole-ThDP molecules | eight triazole-ThDP molecules |
| substrate | − | − | three pyruvate molecules |
| Data Collection Statistics | |||
| space group | P1 | P1 | P1 |
| unit cell [a, b, c (Å); α, β, γ (deg)] | 70.90, 111.18, 167.12; 89.89, 90.87, 101.27 | 70.28, 92.09, 98.63; 73.44, 85.76, 67.82 | 70.62, 111.58, 167.43; 89.82, 90.11, 78.94 |
| resolution (Å) | 50−2.3 | 34.25−1.7 | 50−2.2 |
| wavelength (Å) (synchrotron station) | 0.976 (ID23.1, ESRF) | 0.92 (I03, Diamond) | 0.951 (I02, Diamond) |
| no. of homotetramers per asymmetric unit | 2 | 1 | 2 |
| no. of observations (unique) | 798597 (218210) | 811429 (223238) | 812084 (214702) |
| multiplicitya | 3.7 (3.7) | 3.6 (2.6) | 3.8 (3.8) |
| Rmergea | 0.130 (0.413) | 0.125 (0.473) | 0.147 (0.877) |
| ⟨I/sd⟩a | 11.5 (4.0) | 10.7 (2.3) | 11.5 (2.0) |
| I/σa | 4.0 (1.4) | 3.4 (1.2) | 2.9 (0.6) |
| completenessa (%) | 98.1 (97.3) | 92.5 (87.5) | 95.0 (91.0) |
| Wilson B factor (Å2) | 26.9 | 19.0 | 40.7 |
| Refinement Statistics | |||
| resolution (Å) | 50−2.3 | 34−1.75 | 50−2.2 |
| Rfree | 0.194 | 0.187 | 0.213 |
| Rwork | 0.171 | 0.157 | 0.194 |
| Rfree+work | 0.170 | 0.158 | 0.195 |
| no. of residues | 2256 | 1128 | 2256 |
| no. of waters | 2797 | 2065 | 1807 |
| mean B factor (Å2) | |||
| main chain | 17.2 | 22.3 | 44.9 |
| side chain | 20.7 | 27.3 | 45.6 |
| waters | 24.4 | 35.6 | 43.4 |
| rmsd [lengths (Å)/bond angles (deg)/chiral restraints (Å3)] | 0.005/0.87/0.071 | 0.006/0.98/0.099 | 0.005/0.89/0.111 |
| Ramachandran plot (preferred/allowed/outlier) (%) | 97.9/2.0/0.1 | 98.2/1.6/0.2 | 97.8/2.0/0.2 |
| PDB entry | 2WVH | 2WVG | 2WVA |
a
Data shown in parentheses correspond to the high-resolution shell: in the apo form, 2.3−2.42 Å; in the holo form without pyruvate, 1.7−1.79 Å; in the holo form with pyruvate bound, 2.2−2.32 Å.