Table 3.
Selected crystal, data collection and refinement parameters.
| Parameter | BhRNase-H: DZA-DDD Complex | |
|---|---|---|
| Data collection | ||
| DZA-DDD sequence | 5′-FdC-dzG-FdC-dzG-dzA-dzA-CldU-CldU-FdC-dzG-FdC-dzG-3′ | |
| Space group | P21 | P62 |
| Unit cell constants: a, b, c [Å] | 36.98, 89.00, 72.57 | 92.54, 92.54, 78.90 |
| Unit cell constants: α, β, γ [°] | 90.0, 100.4, 90.0 | 90.00, 90.00, 120.00 |
| Resolution [Å]a | 44.54–1.51 (1.56–1.51) | 27.60–2.30 (2.38–2.30) |
| No. of unique reflections | 72,096 | 17,002 |
| Completeness (outer shell) [%] | 99.8 (100.0) | 98.9 (90.8) |
| R-merge | 0.053 (0.370) | 0.160 (1.471) |
| R-pim | 0.028 (0.214) | 0.044 (0.485) |
| I/σ(I) | 35.3 (2.9) | 14.2 (0.6) |
| Redundancy | 4.5 (3.9) | 13.8 (7.1) |
| Refinement | ||
| Number of reflections | 68,594 (3,475) | 16,084 (1,050) |
| R-work | 0.177 (0.236) | 0.214 (0.416) |
| R-free | 0.210 (0.226) | 0.254 (0.359) |
| No. of protein/nucleotide atomsb | 3,232/596 | 1,080/495 |
| No. of waters/ions or ligands | 495/1 | 85/5 |
| R.m.s. deviations bonds [Å] | 0.009 | 0.018 |
| R.m.s. deviations angles [°] | 1.9 | 1.6 |
| Avg. B-factor, Protein/DZA atoms [Å2] | 21.2/17.1 | 48.7/55.1 |
| Avg. B-factor, H2O/ions or ligands [Å2] | 29.1/24.6 | 48.9/78.6 |
| PDB entry code | 8SV3 | 8SV4 |
a
Outermost shell in parentheses
b
Dual occupancy atoms included