Table 1.
X-ray data collection and refinement statistics
Values in parentheses refer to the highest resolution shell: apo 1.17–1.13 Å; ULM4 1.96–1.89 Å; ULM5 2.17–2.10 Å. For Rfree, 7% of the reflections were randomly-selected then excluded from all stages of refinement.
| Tat-SF1 UHM ligand | Apo | ULM4 | ULM5 |
|---|---|---|---|
| Data collection | |||
| Wavelength (Å) | 0.83 | 1.13 | 0.98 |
| Resolution range (Å) | 30.20–1.13 | 35.05–1.89 | 37.31–2.10 |
| Space group | P 43 | P 32 21 | P 21 21 21 |
| Unit cell lengths (Å) | 30.20, 30.20, 98.74 | 58.37, 58.37, 97.31 | 46.32, 58.71, 125.96 |
| Unit cell angles (°) | 90 90 90 | 90 90 120 | 90 90 90 |
| Total reflections | 178,395 | 90,661 | 101,323 |
| Unique reflections | 32,586 | 15,748 | 20,337 |
| Multiplicity | 8.7 (1.9) | 5.7 (1.8) | 5.0 (5.0) |
| Completeness (%) | 98.8 (99.6) | 99.3 (94.5) | 98.4 (97.0) |
| Mean I/(I) | 13.6 (2.9) | 24.3 (2.7) | 10.1 (1.8) |
| Rmerge (%) | 5.4 (25.2) | 4.4 (45.2) | 8.7 (65.0) |
| Rp.i.m. (%) | 3.3 (25.2) | 2.0 (24.3) | 4.3 (36.1) |
| CC1/2 | 0.99 (0.84) | 0.99 (0.81) | 0.98 (0.99) |
| Refinement | |||
| Rwork/Rfree (%) | 12.7/16.0 | 17.1/19.8 | 17.5/21.9 |
| Tat-SF1 UHM in ASU | 1 | 1 | 2 |
| SF3b1 ULM in ASU | – | 1 | 1 |
| No. non-hydrogen atoms | |||
| Tat-SF1 UHM | 899 | 799 | 1573 |
| SF3b1 ULM | – | 72 | 39 |
| PEG/Glycerol | 13 | 9 | 13 |
| Ions | 5 | – | – |
| Waters | 114 | 105 | 151 |
| R.m.s.d. bonds (Å) | 0.007 | 0.010 | 0.013 |
| R.m.s.d. angles (°) | 0.83 | 0.97 | 1.16 |
| Ramachandran (%) | 98.9/1.1/0 | 100/0/0 | 97.3/2.7/0 |
| favored/allowed/outlier | |||
| Clashscore (percentile) | 2.76 (93) | 2.93 (99) | 0.94 (100) |
| 〈B-factor〉 (Å2) | 19.3 | 44.8 | 43.8 |
| Tat-SF1 UHM | 16.8 | 41.6 | 42.1 |
| SF3b1 ULM | – | 69.5 | 89.9 |
| PEG/glycerol | 45.2 | 61.0 | 80.1 |
| Ions | 20.7 | – | – |
| Water | 36.4 | 51.3 | 46.5 |
| PDB code | 6N3D | 6N3E | 6N3F |