TABLE 4.
X-ray data collection and refinement statistics
| Parameter | Crystal |
|
|---|---|---|
| Apo CTX-M-151 | CTX-M-151/AVI | |
| PDB code | 6BN3 | 6BPF |
| Data collection | ||
| No. of frames | 3,600 | 3,600 |
| Oscillation step (o) | 0.1 | 0.1 |
| Detector distance (mm) | 126.96 | 134.26 |
| Wavelength (Å) | 0.9801 | 0.9801 |
| Exposure per frame (s) | 0.025 | 0.025 |
| Space group | C 2 | C 2 |
| Unit cell parameters (Å [°]) | a = 95.79, b = 41.81, c = 56.45 (α = 90, β = 94.14, γ = 90) | a = 95.59, b = 41.94, c = 56.36 (α = 90, β = 94.09, γ = 90) |
| No. of subunits/asymmetric units | 1 | 1 |
| Resolution range (Å)a | 47.77–1.28 (1.32–1.28) | 47.67–1.32 (1.40–1.32) |
| Total no. of reflections | 370,005 | 337,693 |
| No. of unique reflections | 56,860 (5,258) | 52,411 (8,155) |
| Redundancy | 6.5 (5.9) | 6.4 (5.7) |
| Completeness (%) | 98.1 (91.4) | 99.2 (96.1) |
| Mean I/σ (I) | 12.5 (1.4) | 14.3 (1.3) |
| Overall Wilson B factor (Å2) | 18 | 18 |
| Rmerge | 0.066 (0.847) | 0.065 (0.833) |
| Rmeas | 0.072 (0.929) | 0.071 (0.919) |
| CC (1/2) | 0.998 (0.834) | 0.999 (0.838) |
| Refinement | ||
| No. of reflections used in refinement | 56,738 | 52,272 |
| Rfree test set (%) | 2,839 (5.0) | 2,615 (5.0) |
| Rwork | 0.166 | 0.188 |
| Rfree | 0.214 | 0.213 |
| No. of nonhydrogen atoms | 2,309 | 2,318 |
| No. of macromolecules | 2,021 | 1,986 |
| No. of ligands | 15 | 17 |
| No. of solvents | 273 | 315 |
| RMSb deviations from ideal stereochemistry | ||
| Bonds (Å) | 0.006 | 0.008 |
| Angles (o) | 1.11 | 1.03 |
| Avg B factor (Å2) | ||
| All atoms | 25 | 22 |
| Protein | 24 | 21 |
| Ligand | 44 | 18 |
| Solvent | 35 | 32 |
| Ramachandran plot (%) | ||
| Favored regions | 97.4 | 96.9 |
| Allowed regions | 2.3 | 2.7 |
| Outlier regions | 0.3 | 0.4 |
a
Statistics for the highest-resolution shell are given in parentheses.
b
RMS, root mean square.