Table 1.
Data Collection and Refinement Statistics of Aminoglycoside-AAC(2′)-Ia Complexes. Statistics for the highest resolution shell are shown in parentheses.
| AAC(2′)-Ia • Acetyl-CoA • Amikacin | AAC(2′)-Ia • CoA • Acetylated-Tobramycin | AAC(2′)-Ia • CoA • Acetylated-Netilmicin | |
|---|---|---|---|
| Data collection statistics | |||
| Resolution range (Å) | 27.47–1.42 (1.47–1.42) | 26.47–1.77 (1.833–1.77) | 26.44–2.0 (2.071–2.0) |
| Space group | C 1 2 1 | P 32 2 1 | P 32 2 1 |
| Unit cell (Å, °) | 93.3 58.9 83.2, β = 116.0 | 72.7 72.7 146.3 | 73.0 73.0 145.6 |
| Total reflections | 153,279 (15,254) | 88,897 (8600) | 62,260 (6120) |
| Unique reflections | 76,642 (7629) | 44,518 (4369) | 31,130 (3059) |
| Multiplicity | 10.3 (7.1) | 7.7 (5.4) | 10 (6.3) |
| Completeness (%) | 99.4 (98.2) | 99.9 (99.4) | 99.9 (99.9) |
| Mean I/sigma(I) | 21.9 (2.4) | 22.7 (2.5) | 20.8 (2.3) |
| Wilson B-factor | 10.1 | 17.7 | 24.1 |
| R-merge | 0.045 (0.58) | 0.025 (0.35) | 0.035 (0.37) |
| R-meas | 0.063 (0.82) | 0.035 (0.50) | 0.049 (0.52) |
| CC1/2 | 1.00 (0.48) | 1.00 (0.65) | 1.00 (0.72) |
| CC* | 1.00 (0.81) | 1.00 (0.89) | 1.00 (0.91) |
| Refinement statistics | |||
| Rwork | 0.140 (0.284) | 0.167 (0.305) | 0.182 (0.301) |
| Rfreea | 0.182 (0.324) | 0.193 (0.290) | 0.226 (0.339) |
| Number of non-hydrogen atoms | 3809 | 3427 | 3147 |
| macromolecules | 3147 | 2909 | 2809 |
| ligands | 182 | 194 | 168 |
| water | 480 | 324 | 170 |
| Protein residues | 361 | 353 | 352 |
| RMS (bonds) | 0.005 | 0.006 | 0.006 |
| RMS (angles) | 0.78 | 0.72 | 0.79 |
| Ramachandran favored (%) | 98.0 | 97.7 | 96.5 |
| Ramachandran outliers (%) | 0 | 0 | 0 |
| Clashscore | 2.61 | 1.67 | 5.09 |
| Average B-factor | 15.9 | 24.7 | 31.5 |
| Macromolecules | 13.5 | 23.4 | 31.0 |
| Ligands | 17.0 | 30.4 | 36.2 |
| Solvent | 31.1 | 33.4 | 35.2 |
aRfree was calculated by randomly omitting 10% of observed reflections from refinement.