Table 1.
Data collection and refinement statistics for B. cereus CDP-Chase-SeMet and B. cereus CDP-Chase-Gd3+
| Parameter | Result for: |
|
|---|---|---|
| B. cereus CDP-Chase-SeMet | B. cereus CDP-Chase-Gd3+ | |
| PDB ID | 3Q1P | 3Q4I |
| Data collection | ||
| Space group | P212121 | P212121 |
| Unit cell | ||
| a, b, c (Å) | a = 60.5, b = 71.4, c = 111.2 | a = 61.0, b = 70.9, c = 111.8 |
| α, β, γ (°) | α = β = γ = 90° | α = β = γ = 90° |
| Resolution range (Å)a | 50.00–1.80 (1.86–1.80) | 50.00–2.50 (2.59–2.50) |
| No. of observed reflections | 641,542 | 75,841 |
| No. of unique reflections | 45,135 | 16,640 |
| Redundancy | 14.2 (12.4) | 4.6 (4.5) |
| Completeness (%) | 99.9 (99.5) | 95.5 (97.9) |
| Rsymb | 0.078 (0.561) | 0.083 (0.544) |
| Mean I/σI | 42.6 (3.2) | 31.2 (3.7) |
| Refinement statistics | ||
| Resolution range (Å) | 50.00–1.80 | 50.00–2.50 |
| R | 0.194 | 0.223 |
| Rfree (5% of data) | 0.238 | 0.288 |
| No. of atoms refined | ||
| Protein | 3274 | 3326 |
| Water | 395 | 65 |
| SO42− | 10 | 0 |
| Gd3+ | 0 | 3 |
| RMSD from ideal geometry | ||
| Bond lengths (Å) | 0.010 | 0.010 |
| Bond angles (°) | 1.1 | 1.2 |
| Mean B factors (Å2) | 26.2 | 51.6 |
a
Data in parentheses correspond to the outermost resolution shell.
b
Rsym = ΣhklΣ|I − <I>|/ΣhklΣjIj, where<I> is the mean intensity of j observations from a reflection hkl and its symmetry equivalents.