Table 3.
Data collection and refinement statistics.
| ZmALDH12 | |
|---|---|
| Space group | C2 |
| Asymmetric unit | 2 dimers |
| Unit cell parameters | a = 160.6 |
| (Å, °) | b = 123.7 |
| c = 103.7 | |
| β =105.6 | |
| Wavelength | 1.000 |
| Resolution (Å) | 61.87–2.20 (2.24–2.20) |
| Observations | 345979 (12672) |
| Unique reflections | 98196 (4545) |
| Rmerge(I) | 0.092 (1.007) |
| Rmeas(I) | 0.109 (1.241) |
| Rpim(I) | 0.057 (0.712) |
| Mean I/σ | 11.6 (1.1) |
| Mean CC1/2 | 0.996 (0.456) |
| Completeness (%) | 99.3 (93.4) |
| Multiplicity | 3.5 (2.8) |
| No. protein residues | 2089 |
| No. of atoms | |
| Protein | 16116 |
| NAD+ | 108 |
| Water | 578 |
| Rwork | 0.1646 (0.2521) |
| Rfreeb | 0.2100 (0.2959) |
| RMSD bond lengths (Å) | 0.003 |
| RMSD bond angles (°) | 0.676 |
| Ramachandran plotc | |
| Favored (%) | 97.31 |
| Allowed (%) | 2.69 |
| Outliers (%) | 0.00 |
| Clashscore (PR)c | 2.35 (100%) |
| MolProbity score (PR)c | 1.34 (99%) |
| Average B-factor (Å2) | |
| All atoms | 36.7 |
| Protein (chains A/B/C/D) | 35.2/37.4/36.9/37.6 |
| NAD+ | 38.5 |
| Water | 35.4 |
| NAD occupancy | 0.7 |
| Coordinate error (Å)d | 0.29 |
| PDB ID | 6D97 |
a
Values for the outer resolution shell of data are given in parentheses.
b
5 % test set.
c
From MolProbity. The percentile ranks (PR) for Clashscore and MolProbity score are given in parentheses.
d
Maximum likelihood-based coordinate error estimate reported by phenix.refine.