TABLE 1.
Data collection and refinement statistics
| Parameter | Value for CphA-2,4-PDCA complexa |
|---|---|
| Data collection | |
| Temperature (K) | 100 |
| Wavelength (Å) | 1.54179 |
| Maximum resolution (Å) | 1.86 (1.91-1.86) |
| No. of observed reflections | 260,971 |
| No. of unique reflections | 21,647 |
| Space group | C2221 |
| Unit cell (Å) | |
| a | 42.6 |
| b | 101.2 |
| c | 117.1 |
| Completeness (%) | 99.4 (99.4) |
| Multiplicity | 6.4 (6.0) |
| Rsym (%)b | 8 (39.5) |
| I/σ(I) | 7.4 (4.1) |
| Refinement statistics | |
| Rfactor/Rfree (%)c | 15.7/19.0 |
| Root mean square deviations | |
| Bond length (Å) | 0.013 |
| Bond angle (°) | 1.4 |
| No. of atoms (non-H) | |
| Protein | 1,770 |
| Zn | 1 |
| Pyridine-2,4-dicarboxylate | 12 |
| Glycerol | 6 × 3d |
| Water | 194 |
| Average B factor (Å2) | 14.2 |
a
Numbers in parentheses are for the highest-resolution shell.
b
Rsym = ∑khl | I (hkl) − <I (hkl)>/∑khl <I (hkl)>.
c
Rfactor = ∑khl | Fo (hkl) − Fc (hkl)/∑khl | Fo (hkl). Rfree was calculated based on 5% of the total data omitted during structure refinement.
d
Six molecules of glycerol per three CphA molecules.