TABLE 1.
Data collection and refinement statistics
PDB, Protein Data Bank; AU, asymmetric unit; c.m.s.d., root mean square deviation.
| MycG |
MycGF286A |
MycGF286V |
||||||
|---|---|---|---|---|---|---|---|---|
| Mycinamicin IV | Mycinamicin IV | Mycinamicin V | Mycinamicin III | Mycinamicin III | No ligand | Mycinamicin IV | Mycinamicin V | |
| PDB code | 2Y98 | 2Y46 | 2Y5N | 2Y5Z | 2YCA | 2YGX | 3ZSN | 4AW3 |
| Data collection | ||||||||
| Space group | P21212 | C2221 | P21 | C2221 | P21212 | P21 | C2221 | P1 |
| Cell dimensions | ||||||||
| a, b, c (Å) | 56.3, 162.0, 50.4 | 58.3, 101.0, 441.5 | 82.8, 57.4, 101.9 | 58.3, 100.9, 439.4 | 56.7, 162.3, 49.8 | 57.2, 162.0, 100.1 | 58.2, 100.9, 440.8 | 55.5, 56.1, 76.4 |
| α, β, γ | 90°, 90°, 90° | 90°, 90°, 90° | 90°, 113.5°, 90° | 90°, 90°, 90° | 90°, 90°, 90 ° | 90°, 89.9°, 90° | 90°, 90°, 90° | 90.4°, 97.2°, 102.1° |
| Molecules in AU | 1 | 3 | 2 | 3 | 1 | 4 | 3 | 2 |
| Wavelength | 1.11587 | 1.11587 | 1.11587 | 1.11587 | 1.11587 | 1.11587 | 1.11587 | 1.11587 |
| Resolution (Å) | 1.65 | 1.83 | 1.62 | 2.06 | 1.80 | 2.39 | 1.90 | 2.05 |
| Rsym or Rmerge (%) | 6.6 (62.7)a | 8.0 (56.0) | 4.0 (30.4) | 8.0 (36.0) | 12.0 (93.0) | 7.0 (32.0) | 8.0 (56.0) | 16.8 (54.0) |
| I/σI | 15.0 (1.6) | 11.1 (1.5) | 16.2 (2.2) | 9.8 (1.5) | 7.6 (1.5) | 10.80 (3.2) | 10.9 (1.7) | 4.1 (1.7) |
| Completeness (%) | 84.9 (40.6) | 83.1 (36.2) | 70.4 (11.1) | 86.3 (42.3) | 99.9 (99.9) | 95.6 (76.6) | 89.2 (64.2) | 96.4 (95.7) |
| Redundancy | 6.4 (3.3) | 5.3 (2.4) | 3.5 (1.9) | 4.4 (1.4) | 4.2 (4.3) | 3.8 (2.6) | 5.4 (3.2) | 2.1 (2.2) |
| Crystallization conditions | 8% PEG 4000, 0.2 m ammonium sulfate, 0.1 m BisTris (pH 5.5) | 12% PEG MME 2000, 5% Tacsimate (pH 7.5), 1% benzamidine HCl | 7% PEG 4000, 0.025 m magnesium acetate | 12.5% PEG MME 2000, 6% Tacsimate (pH 7.0), 0.15 m NaCl, 2% benzamidine HCl | 0.6 m succinic acid (pH 7.0) | 0.6 m succinic acid (pH 7.0), 0.0075 mm CYMAL-7, 2% glycerol | 2.5% PEG 1500, 0.1 m malonate (pH 5.0), 2% benzamidine HCl | 1.6 m ammonium sulfate, 0.1 m MES (pH 6.5), 10% (v/v) 1,4-dioxane |
| Refinement | ||||||||
| No. reflections | 45,438 | 90,775 | 75,373 | 66,285 | 41,348 | 59,628 | 86,665 | 48,500 |
| Rwork/Rfree (%) | 14.8/20.6 | 15.8/23.3 | 11.5/18.8 | 15.0/22.1 | 15.2/21.0 | 18.4/24.7 | 18.5/24.5 | 16.6/23.5 |
| No. atoms | ||||||||
| Protein | 3203 | 9410 | 6439 | 9385 | 3192 | 12227 | 9386 | 6197 |
| Heme | 43 | 129 | 86 | 129 | 43 | 172 | 129 | 86 |
| Substrate | 49 | 147 | 100 | 111 | 48 | n/a | 147 | 200 |
| Solvent | 420 | 979 | 1216 | 878 | 354 | 511 | 1021 | 582 |
| Mean B value | 21.0 | 23.1 | 18.6 | 28.3 | 23.1 | 21.4 | 23.4 | 22.7 |
| B-Factors | ||||||||
| Protein | 19.4 | 21.9 | 15.9 | 27.5 | 21.8 | 21.8 | 23.5 | 22.06 |
| Heme | 13.4 | 11.7 | 9.6 | 16.2 | 14.7 | 10.4 | 12.8 | 13.8 |
| Substrate | 29.9 | 33.4 | 18.9 | 39.0 | 25.9 | n/a | 43.0 | 23.6 |
| Solvent | 33.3 | 34.3 | 33.4 | 38.8 | 25.9 | 21.1 | 31.6 | 32.2 |
| r.m.s.d. | ||||||||
| Bond lengths (Å) | 0.028 | 0.023 | 0.023 | 0.020 | 0.024 | 0.017 | 0.022 | 0.022 |
| Bond angles | 2.1730° | 1.887° | 1.904° | 1.826° | 1.875° | 1.715° | 1.902° | 2.028° |
a Values in parentheses are for the highest resolution shell.