Table S1.
Data collection and structure refinement statistics
| WT⋅Moxi-floxacin | A90S⋅Moxi-floxacin | A90S⋅Cipro-floxacin | WT⋅Gati-floxacin | A90S⋅Gati-floxacin | WT⋅Levo-floxacin | A90S⋅Levo-floxacin | WT⋅C8-Me-moxi-floxacin | A90S⋅C8-Me-moxi-floxacin | |
| PDB ID code | 5BS8 | 5BTA | 5BTC | 5BTD | 5BTF | 5BTG | 5BTI | 5BTL | 5BTN |
| Beamline | NE-CAT 24-ID-C | NE-CAT 24-ID-C | NE-CAT 24-ID-C | GM/CA@APS 23-ID-B | NE-CAT 24-ID-C | GM/CA@APS 23-ID-B | NE-CAT 24-ID-C | NE-CAT 24-ID-C | NE-CAT 24-ID-C |
| Wavelength, Å | 0.979 | 0.979 | 0.979 | 1.033 | 0.979 | 1.033 | 0.979 | 0.979 | 0.979 |
| Resolution range, Å | 102.3–2.399 (2.485–2.399) | 49.46–2.55 (2.641–2.55) | 47.7–2.55 (2.641–2.55) | 47.39–2.497 (2.586–2.497) | 49.78–2.61 (2.703–2.61) | 46.33–2.5 (2.589–2.5) | 49.43–2.501 (2.591–2.501) | 49.6–2.5 (2.589–2.5) | 49.65–2.5 (2.589–2.5) |
| Space group | P 21 | P 21 | P 21 | P 21 | P 21 | P 21 | P 21 | P 21 | P 21 |
| Unit cell, a b c (Å), α β γ (°) | 108.357 83.07 129.856 90 109.33 90 | 108.34 83.205 129.757 90 108.55 90 | 108.336 82.976 129.703 90 109.06 90 | 107.907 83.158 129.203 90 108.65 90 | 108.955 84.019 130.59 90 108.87 90 | 108.094 82.989 129.101 90 108.76 90 | 108.39 83.28 129.701 90 108.73 90 | 107.938 83.047 128.737 90 108.88 90 | 108.337 82.914 129.078 90 108.78 90 |
| Total reflections | 289,862 (26,760) | 240,848 (23,112) | 239,725 (23,493) | 285,133 (27,395) | 224,023 (21,110) | 283,502 (27,762) | 253,631 (24,762) | 250,735 (22,801) | 254,270 (23,071) |
| Unique reflections | 83,492 (8,068) | 69,802 (6,803) | 70,181 (6,996) | 75,313 (7331) | 66,236 (6,366) | 74,925 (7410) | 74,477 (7,351) | 73,827 (7,213) | 74,277 (7,283) |
| Multiplicity | 3.4 (3.3) | 3.5 (3.4) | 3.4 (3.4) | 3.8 (3.7) | 3.4 (3.3) | 3.8 (3.7) | 3.4 (3.4) | 3.4 (3.2) | 3.4 (3.2) |
| Completeness, % | 97.68 (93.22) | 97.47 (95.53) | 98.56 (98.73) | 99.66 (97.56) | 97.16 (93.62) | 99.70 (99.57) | 98.14 (97.27) | 98.66 (97.11) | 98.73 (97.59) |
| Mean I/sigma(I) | 10.66 (0.99) | 6.62 (0.66) | 8.98 (1.26) | 10.36 (1.10) | 6.65 (0.86) | 8.93 (1.37) | 8.92 (1.35) | 8.38 (0.91) | 8.95 (1.12) |
| Wilson B-factor | 53.37 | 58.05 | 50.75 | 45.59 | 58.72 | 40.69 | 47.9 | 49.46 | 47.74 |
| R-merge | 0.08799 (1.313) | 0.1621 (1.927) | 0.1104 (1.06) | 0.1365 (1.389) | 0.1449 (1.33) | 0.1391 (1.061) | 0.1072 (0.9755) | 0.1335 (1.352) | 0.1287 (1.228) |
| R-meas | 0.1043 | 0.1921 | 0.1311 | 0.1593 | 0.1726 | 0.1624 | 0.1274 | 0.1589 | 0.1529 |
| CC1/2 | 0.989 (0.52) | 0.991 (0.259) | 0.995 (0.599) | 0.993 (0.365) | 0.991 (0.367) | 0.991 (0.545) | 0.995 (0.562) | 0.993 (0.408) | 0.993 (0.463) |
| CC* | 0.997 (0.827) | 0.998 (0.641) | 0.999 (0.866) | 0.998 (0.732) | 0.998 (0.733) | 0.998 (0.84) | 0.999 (0.848) | 0.998 (0.761) | 0.998 (0.796) |
| R-work | 0.1957 (0.3807) | 0.2233 (0.3858) | 0.2243 (0.3937) | 0.2146 (0.3620) | 0.2304 (0.3906) | 0.2256 (0.3469) | 0.2145 (0.3550) | 0.2297 (0.3963) | 0.2232 (0.3654) |
| R-free | 0.2329 (0.3910) | 0.2507 (0.3855) | 0.2496 (0.3857) | 0.2464 (0.3821) | 0.2612 (0.3945) | 0.2491 (0.3659) | 0.2402 (0.3754) | 0.2555 (0.4016) | 0.2508 (0.3916) |
| No. of nonhydrogen atoms | 13,659 | 13,459 | 13,449 | 13,463 | 13,445 | 13,439 | 13,546 | 13,467 | 13,485 |
| Macromolecules | 13,194 | 13,180 | 13,180 | 13,194 | 13,196 | 13,194 | 13,196 | 13,194 | 13,196 |
| Ligands | 62 | 62 | 52 | 58 | 58 | 56 | 56 | 60 | 60 |
| Water | 403 | 217 | 217 | 211 | 191 | 189 | 294 | 213 | 229 |
| Protein residues | 1,550 | 1,550 | 1,550 | 1,550 | 1,550 | 1,550 | 1,550 | 1,550 | 1,550 |
| RMS (bonds) | 0.004 | 0.004 | 0.004 | 0.004 | 0.004 | 0.003 | 0.003 | 0.004 | 0.003 |
| RMS (angles) | 0.68 | 0.75 | 0.69 | 0.74 | 0.70 | 0.69 | 0.71 | 0.68 | 0.69 |
| Ramachandran favored, % | 96 | 96 | 96 | 96 | 97 | 97 | 96 | 97 | 96.6 |
| Ramachandran allowed, % | 4.0 | 4.0 | 4.0 | 4.0 | 3.0 | 3.0 | 4.0 | 3.0 | 3.4 |
| Ramachandran outliers, % | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| Clash score | 3.03 | 3.19 | 3.15 | 3.03 | 2.68 | 3.38 | 3.54 | 2.88 | 3.03 |
| Average B-factor | 72 | 76.7 | 74.2 | 64.2 | 72.8 | 61.5 | 67 | 69.3 | 67.9 |
| Macromolecules | 72.6 | 76.9 | 74.5 | 64.6 | 73.3 | 61.9 | 67.1 | 69.5 | 68.1 |
| Ligands | 48.3 | 57 | 69.6 | 43.4 | 52.4 | 34.5 | 41.7 | 45 | 64.2 |
| Solvent | 54.7 | 68.7 | 57.7 | 47.2 | 45.8 | 43.7 | 69.5 | 64.9 | 55.4 |