Table 1.
Data collection and refinement statistics
| TmTK Apo | TmTK Thy | TmTK Thy+AppNhp | |
|---|---|---|---|
| Wavelength (Å) /beam | 1.54 / in-house | 1.0 / SERCAT | 1.0 / SERCAT |
| Space group | P21 | C2 | C2 |
| Unit Cell (Å, °) |
a=52.6 b=113.5 c=54.8
α=90 β=109.2 γ=90 |
a=111.6 b=52.8 c=59.31
α=90 β=107.9 γ=90 |
a=102.2 b=59.3 c=61.3
α=90 β=103.2 γ=90 |
| Content of asymmetric unit | tetramer | dimer | dimer |
| Resolution (Å) | 1.95 | 1.95 | 1.5 |
| Rsyma,b (%) | 6.5 (22.5) | 7.6 (33.4) | 5.8 (25.8) |
| I/σIa | 13.8 (4.4) | 13.1 (5.8) | 12.7 (4.5) |
| Completenessa | 98.0 % (75.2) | 98.5% (95.5) | 95.3 (87.5) |
| No of observed reflections | 162886 | 85927 | 199812 |
| Redundancy | 3.8 | 3.6 | 3.7 |
| Rcrsytd (%) | 20.0 | 23.5 | 17.1 |
| Rfreed (%) | 25.8 | 28.5 | 21.6 |
| Rmsd bond lengthe (Å) | 0.015 | 0.017 | 0.014 |
| Rmsd bond anglee (°) | 1.6 | 1.6 | 1.7 |
| Number of atoms | 4928 | 2589 | 3142 |
| Protein | 4730 | 2504 | 2659 |
| Nucleotide | 0 | 4 (34 atoms) | 8 (96 atoms) |
| SO4 | 4 (20 atoms) | 0 | 0 |
| Water | 174 | 49 | 383 |
| Zinc | 4 | 2 | 2 |
| Mean B-factors (Å2) | |||
| Protein Atoms | 23.5 | 27.6 | 19.2 |
| Nucleotides | 24.7 | 18.2 | |
| Sulfate | 26.0 | ||
| Water molecules | 28.0 | 30.4 | 41.9 |
| Zinc atoms | 23.2 | 28.4 | 19.8 |
| Ramachandran plot (%) | |||
| Most allowed | 95.5 | 91.5 | 95.9 |
| Additional allowed | 4.5 | 7.0 | 4.1 |
| Generously allowed | 0 | 1.4 | 0 |
| Disallowed | 0 | 0 | 0 |
a
Data for the highest resolution shell are given in parenthesis
b
Rsym = Σ|Ii−<Ii>|/Σ<Ii>
d
Rcryst = Σ||Fobs|−|Fcalc||/Σ|Fobs|. Rfree is for 10% of the reflections excluded from the refinement.
e
Root mean square deviations (rmsd) from ideal values calculated with Refmac