Table S1.
Crystallographic data
| Data and refinement | Wild-type | U1052G Apo | U1060A Apo | Wild-type TET | U1052G TET | Wild-type TIG | U1052G TIG |
| Data reduction | |||||||
| Beam line | 17-ID | 17-ID | 17-ID | 17-ID | 17-ID | 17-ID | 17-ID |
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 |
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 |
| Cell dimensions | |||||||
| a, b, c (Å) | 211.81, 434.22, 622.77 | 213.04, 436.85, 628.03 | 211.55, 433.65, 622.03 | 212.31, 434.58, 624.92 | 212.41, 435.69, 625.25 | 212.18, 434.26, 624.26 | 211.72, 435.19, 622.83 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 47.17–3.26 (3.27–3.26) | 48.39–3.03 (3.04–3.03) | 48.13–3.32 (3.33–3.32) | 48.16–2.8 (2.80–2.79) | 48.61–3.00 (3.01–3.00) | 48.51–2.96 (2.97–2.96) | 48.525–3.10 (3.11–3.10) |
| I/σI | 10.9 (2.1) | 10.8 (2.0) | 127.3 (32.2) | 188 (16.2) | 12.9 (2.2) | 207.3 (15.5) | 12.8 (2.0) |
| CC(1/2) | 0.988 (0.587) | 0.988 (0.646) | 0.989 (0.640) | 0.983 (0.502) | 0.987 (0.610) | 0.990 (0.540) | 0.993 (0.654) |
| Completeness (%) | 92.8 (83.2) | 96.8 (67.6) | 91.8 (51.5) | 92.1 (30.3) | 99.2 (67.1) | 97.1 (53.5) | 99.7 (79.5) |
| Rmerge | 0.115 (0.515) | 0.126 (0.555) | 0.119 (0.539) | 0.098 (0.037) | 0.142 (0.724) | 0.117 (0.595) | 0.122 (0.575) |
| No. of crystals | 1 | 1 | 2 | 1 | 1 | 1 | 1 |
| Total no. of reflections | 2,434,858 (16,991) | 5,238,635 (19,523) | 3,615,497 (37162) | 5,438,737 (7,371) | 8,618,637 (27,571) | 4,505,450 (9,359) | 6,133,491 (28,625) |
| No. of unique reflections | 818,609 (7,264) | 1,084,668 (7,578) | 767,822 (8,916) | 1,291,300 (4,211) | 1,135,145 (7,603) | 1,150,983 (6,297) | 1,027,314 (8,221) |
| Multiplicity | 3.0 (2.3) | 4.8 (2.6) | 4.7 (2.6) | 4.2 (1.8) | 7.6 (3.6) | 3.9 (1.5) | 6.0 (3.5) |
| Refinement | |||||||
| Resolution (Å) | 3.2 | 3.0 | 3.3 | 2.8 | 3.0 | 3.0 | 3.1 |
| Rwork/Rfree (%) | 0.19/0.22 | 0.17/0.20 | 0.18/0.22 | 0.20/0.22 | 0.17/0.19 | 0.21/0.22 | 0.17/0.19 |
| PDB ID code | 5IT8 | 5JC9 | 5J88 | 5J5B | 5J7L | 5J91 | 5J8A |
Rmerge = Σ|I − <I>|/ΣI, where I is the integrated intensity of a given reflection, and <I> is the average intensity of multiple observations of symmetry-related reflections. Rwork = Σ|Fo − Fc|/ΣFo, where Fo and Fc are observed and calculated structure factors, respectively. Rfree was calculated from a 5% subset of reflections that were excluded from the refinement. Parentheses indicate highest resolution shell. CC(1/2), correlation coefficient; TET, tetracycline; TIG, tigecycline.