Table 1. Selected crystallographic statistic for MRB1590 structures.
| MRB1590-ADP, crystal form 1 | MRB1590–AMP–PNP complex | MRB1590-ADP, crystal form 2 (with poly-U) | |
|---|---|---|---|
| Cell constants | a = 105.5 Å | a = 103.8 Å | a = b = 215.4 Å |
| b = 184.7 Å | b = 71.5 Å | ||
| c = 73.6 Å | c = 103.5 Å | c = 100.1 Å | |
| α = β = γ = 90° | α = γ = 90° | α = β = γ = 90° | |
| β = 120° | |||
| Space group | C2221 | P21 | I422 |
| Resolution (Å) | 25.60–2.60 | 44.80–3.00 | 41.80–2.05 |
| Rsym (%)a | 8.7 (60.7) | 11.0 (35.0) | 6.5 (25.4) |
| Mean I/σI | 31 (4.0) | 9.3 (3.0) | 24.5 (2.4) |
| Total reflections (#) | 692 747 | 79 737 | 367 705 |
| Unique reflections (#) | 73 564 | 48 631 | 73 541 |
| Refinement statistics | |||
| Completeness (%) | 100 (100) | 96.6 (78.9) | 100 (99.9) |
| Resolution (Å) | 25.60–2.6 | 44.80–3.00 | 41.80–2.05 |
| Rwork/Rfree (%)b | 20.4/26.2 | 23.3/29.9 | 16.8/19.8 |
| RMSD | |||
| Bond lengths (Å) | 0.07 | 0.08 | 0.012 |
| Bond angles (°) | 1.0 | 1.2 | 1.59 |
| Ramachandran | |||
| Most favored region (%) | 95.1 | 95.3 | 97.1 |
aRsym = ΣΣ|Ihkl - Ihkl(j)|/ΣIhkl, where Ihkl(j) is the observed intensity and Ihkl is the final average value of intensity.
bRwork = Σ∥Fobs|-|Fcalc∥/Σ|Fobs| and Rfree = Σ∥Fobs| -|Fcalc∥/Σ|Fobs|, where all reflections belong to the test set of 5% of the data randomly selected and not used in the atomic refinement.
Data for the high resolution shell are shown in parentheses.