TABLE 1.
Data collection and refinement statistics
| Agp1-PCM-SER13a | Wild-type Agp1-PCMa | |
|---|---|---|
| Data collection | ESRF, ID 14.4 | ESRF, ID 14.4 |
| Wavelength (Å) | 1.0718 | 0.9395 |
| Space group | P 43212 | I 4 2 2 |
| Cell dimensions | ||
| a, b, c (Å) | 69.35, 69.35, 236.84 | 173.02, 173.02, 78.82 |
| α, b, g (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 34.67–1.85 (1.95–1.85)b | 46.55–2.70 (2.85–2.70) |
| Rmerge | 0.048 (0.560) | 0.061 (0.640) |
| I/σI | 18.2 (2.8) | 20.0 (3.3) |
| Completeness (%) | 98.6 (99.8) | 96.7 (87.7) |
| Redundancy | 4.8 (4.7) | 7.3 (6.1) |
| Refinement | ||
| Resolution (Å) | 34.31–1.85 | 46.55–2.70 |
| No. of reflections | 46,971 | 15,275 |
| Rwork/Rfree (%) | 18.3/22.4 | 21.6/27.9 |
| No. of atoms/residues (1 monomer per asymmetric unit) | ||
| Protein | 3830/488 | 3558/480 |
| Others (excluding water) | 55/4 | 61/4 |
| Ligands | 1 biliverdin | 1 biliverdin |
| 1 calcium (Ca2+) | 1 calcium (Ca2+) | |
| 1 glycerol | 1 glycerol | |
| 1 imidazole | 1 Tris | |
| Water | 349/349 | 23/23 |
| Mean B-factor (all atoms; Å2) | 37.8 | 77.1 |
| r.m.s.d.s | ||
| Bond lengths (Å) | 0.020 | 0.009 |
| Bond angles (°) | 2.048 | 1.447 |
| Ramachandran plotc | ||
| % most favored | 98.4 | 97.0 |
| % allowed | 1.4 | 2.7 |
| % disallowed | 0.2 | 0.2 |
| PDB code | 5HSQ | 5I5L |
a One crystal was used.
b Highest resolution shell is shown in parentheses.
c Data are as defined in the program RAMPAGE (68).