Table 1.
Data Collection, Processing and Refinement Statistics for bGAPDH with Three or Four Bound Molecules of NAD
| Data collection | Average/outer shell bGAPDH(NAD)3 (Å) | Average/outer shell bGAPDH(NAD)4 (Å) |
|---|---|---|
| Wavelength (Å) | 0.9792 | 0.9792 |
| Space group | P21 | P21 |
| Unit-cell parameters (Å) | a = 79.8, b = 126.5, c = 83.8, α = 90°, β = 118o, γ = 90° | a = 79.7, b = 125.3, c = 83.6, α = 90°, β = 118°, γ = 90° |
| Diffraction resolutions (Å) | 50–2.0 (4.16–1.93) | 50–1.52 (3.27–1.52) |
| No. of observations | 439,689 | 740,361 |
| No. of unique reflections | 108,672 | 220,468 |
| Redundancy | 4.1 (3.9) | 3.1 (3.4) |
| Completeness (%) | 99.3 (98.4) | 98.5 (96.8) |
| Average I/σ (I) | 20.3 (2.8) | 10.6 (0.9) |
| Rmerge (I) | 0.088 (0.56) | 0.094 (0.97) |
| Mosaicity | 0.20–0.90 | 0.19–0.34 |
| Refinement | ||
| No. of protein residues | 1328 | 1328 |
| No. of NAD molecules | 3 | 4 |
| No. of water molecules | 304 | 582 |
| Rfact | 0.19 | 0.18 |
| Rfree | 0.24 | 0.21 |
| RMSD | 0.018 | 0.02 |
| Bond lengths (Å) | 1.92 | 2.06 |
| Bond angles (°) | 0.12 | 0.12 |
| Improper dihedrals (°) | ||
| Average B factors (Å2) | 26.1 | 17.7 |
| Protein | 26.3 | 13.0 |
| NAD+ | 24.5 | 22.5 |
| Water | ||
| Ramachandran plot | 95.9 | 96.3 |
| (Non-Pro and Gly residues) | 99.6 | 99.5 |
| Favored (%) | 0.36 | 0.45 |
| Allowed (%) | ||
| Disallowed (%) (Val237/O,P,Q, and R) |