Table 1.
Data collection and refinement statistics
| TarM SeMet | TarM apo | TarM G117R | TarM G117R fondaparinux | |
| Data collection* | ||||
| Space group | P63 | P63 | P1 | P1 |
| Cell dimensions | ||||
| a, b, c, Å | 162.3, 162.3, 228.02 | 208.60, 208.60, 120.75 | 44.07, 90.94, 94.44 | 43.47, 92.14, 96.11 |
| α, β, γ, ° | 90, 90, 120 | 90, 90, 120 | 109.27, 99.03, 101.53 | 65.89, 83.66, 84.12 |
| Wavelength, Å | 0.978 | 0.978 | 0.978 | 1.033 |
| Resolution, Å | 66.11–3.14 (3.26–3.14) | 72.33–3.4 (3.49–3.4) | 46.04–2.4 (2.48–2.4) | 87.48–2.15 (2.2–2.15) |
| Rsym or Rmerge | 0.064 (0.271) | 0.207 (0.537) | 0.031 (0.448) | 0.078 (0.505) |
| CC1/2 | 0.993 (0.811) | 0.992 (0.908) | 0.999 (0.764) | 0.997 (0.737) |
| I/σI | 7.4 (1.9) | 8.8 (3.9) | 16.3 (2.0) | 9.1 (1.6) |
| Completeness, % | 99.97 (100) | 100 (100) | 95.3 (96.5) | 97.9 (96.7) |
| Redundancy | 6.7 (6.7) | 11 (10.2) | 2.0 (2.0) | 3.9 (2.8) |
| Refinement | ||||
| Resolution, Å | 3.2 | 3.4 | 2.4 | 2.15 |
| No. reflections | 55,989 (5,588) | 41,624 (3,022) | 49,087 (4,598) | 71,890 (4,584) |
| Rwork/Rfree | 0.165/0.191 | 0.173/0.187 | 0.233/0.274 | 0.179/0.200 |
| No. atoms | ||||
| Protein | 16,132 | 8,066 | 8,058 | 8,080 |
| Ligand/ion | 75 | 80 | 64 | 272 |
| Water | 0 | 0 | 59 | 365 |
| B-factors, Å2 | ||||
| Protein | 120.8 | 98.0 | 90.6 | 58.4 |
| Ligand/ion | 123.1 | 122.0 | 69.4 | 53.9 |
| Water | NA | NA | 50.2 | 53.6 |
| rmsds | ||||
| Bond lengths, Å | 0.010 | 0.009 | 0.010 | 0.010 |
| Bond angles, ° | 1.19 | 1.12 | 1.19 | 1.11 |
NA, not applicable; SeMet, selenomethionine.
*
Values in parentheses are for highest-resolution shell.