Table 3. Crystal parameters and data collection statistics for C. phytofermentans Cphy1178.
| Cphy1178(20–462) |
|||
|---|---|---|---|
| NAD+ | C269A-CoA | H387A | |
| Data Collection | |||
| Wavelength (Å) | 0.9795 | 0.9795 | 0.9700 |
| Resolution range (Å) | 32.64–1.64 (1.67–1.64) | 49.89–1.77 (1.8–1.77) | 40.53–2.083 (2.158–2.083) |
| Space group | I 41 2 2 | I 41 2 2 | I 41 2 2 |
| Unit cell (Å) | 138.50, 138.50, 84.60 | 138.30, 138.30, 84.45 | 138.45, 138.45, 84.75 |
| Total reflections | 299,010 (14,770) | 518,921 (25,397) | 24,2393 (23,123) |
| Unique reflections | 50,131 (24,674) | 40,079 (2229) | 24,570 (2,389) |
| Multiplicity | 6.0 (6.0) | 12.9 (11.4) | 10.0 (9.7) |
| Completeness (%) | 99.7 (99.9) | 99.9 (98.5) | 98.85 (99.25) |
| Mean I/sigma(I) | 17.8 (2.3) | 22.4 (2.3) | 18.94 (1.63) |
| Wilson B-factor (Å2) | 16.52 | 24.95 | 40.85 |
| Rmerge | 0.062 (0.697) | 0.073 (1.050) | 0.081 (1.227) |
| Rmeas | 0.074 | 0.079 (1.152) | 0.08496 |
| CC1/2 | 0.999 (0.744) | 0.999 (0.738) | 1 (0.649) |
| Diffraction images (DOI) | 10.7488/ds/1307 | 10.7488/ds/1318 | 10.7488/ds/1319 |
| Model Building and Refinement | |||
| Rwork | 0.1463 (0.2110) | 0.1465 (0.2122) | 0.1823 (0.2651) |
| Rfree | 0.1738 (0.2376) | 0.1830 (0.2682) | 0.2575 (0.3236) |
| Number of non-hydrogen atoms | 3795 | 3597 | 3376 |
| macromolecules | 3293 | 3225 | 3245 |
| ligands | 69 | 79 | 5 |
| water | 433 | 293 | 126 |
| Protein residues | 435 | 431 | 435 |
| RMS(bonds) (Å) | 0.011 | 0.010 | 0.015 |
| RMS(angles) (°) | 1.37 | 1.26 | 1.44 |
| Ramachandran | |||
| favored (%) | 99 | 99 | 98 |
| outliers (%) | 0 | 0 | 0 |
| Clashscore | 2.66 | 0.45 | 4.42 |
| Average B-factor (Å2) | 24.90 | 33.90 | 56.80 |
| macromolecules | 23.90 | 32.50 | 57.10 |
| ligands | 28.30 | 79.8 | 80.8 |
| solvent | 32.10 | 37 | 46.50 |
| PDBID | 4C3S | 5DBV | 5DRU |
Statistics for the highest-resolution shell are shown in parentheses.