Table 1.
Crystal statistics
| + guanidine and [Ir(NH3)6] |
Native + guanidine | ||||
|---|---|---|---|---|---|
| PDB | 5T83 | ||||
| Data collection | |||||
| Beamline | 8.2.2 at ALS | 19-BM at APS | 19-BM at APS | ||
| Space group | P43212 | P43212 | P43212 | ||
| Unit cell | |||||
| a, b, c (Å) | 49.091, 49.091, 246.341 | 48.273, 48.273, 246.673 | 48.284, 48.284, 246.624 | ||
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | ||
| High remote | Inflection | Peak | |||
| Wavelength (Å) | 0.999946 | 1.10532 | 1.10482 | 1.10062 | 1.10062 |
| Resolution (Å) | 40.00-2.70 (2.80-2.70) | 40.00-2.80 (2.85-2.80) | 40.00-2.80 (2.85-2.80) | 40.00-2.92 (2.97-2.92) | 40.00-2.93 (2.98-2.93) |
| Rmerge | 0.074 (0.712) | 0.093 (0.729) | 0.107 (0.784) | 0.104 (>1.000) | 0.165 (>1.000) |
| I/σI | 35.2 (2.5) | 29.1 (1.3) | 30.1 (1.3) | 23.0 (0.9) | 18.3 (0.94) |
| CC1/2 in highest resolution shell | 0.928 | 0.831 | 0.832 | 0.447 | 0.448 |
| CC* in highest resolution shell | 0.981 | 0.953 | 0.953 | 0.786 | 0.787 |
| Completeness (%) | 99.8% (100.0%) | 99.8% (100.0%) | 99.9% (100.0%) | 99.8% (99.8%) | 99.6% (100.0%) |
| Redundancy | 6.9 (6.7) | 6.6 (4.2) | 6.9 (4.3) | 8.0 (6.3) | 13.0 (11.9) |
| Total reflections | 107588 | 92522 | 97493 | 96712 | 91329 |
| Unique reflections | 15638 | 14071 | 14090 | 12135 | 7022 |
| Refinement | |||||
| Resolution (Å) | 40.00-2.71 | ||||
| No. reflections | 8451 | ||||
| Rwork/Rfree | 0.20/0.23 (0.39/0.44) | ||||
| No. of atoms | |||||
| Total | 1985 | ||||
| RNA | 1917 | ||||
| Ligand | 4 | ||||
| Cations | 46 | ||||
| Water | 18 | ||||
| B-factors | |||||
| Overall | 88.9 | ||||
| RNA | 87.7 | ||||
| Ligand | 81.8 | ||||
| Cations | 129.0 | ||||
| Water | 116.1 | ||||
| Root-mean-square deviations | |||||
| Bond lengths (Å) | 0.007 | ||||
| Bond angles (°) | 1.815 | ||||