Table 1. Data collection and refinement statistics.
| Data collection | EcTOP1/ssDNA (1) | EcTOP1/ssDNA (2) |
|---|---|---|
| Space group | P21 | P21 |
| Unit Cell dimensions | ||
| a, b, c (Å) | 85.61, 80.30, 97.48 | 85.56, 80.35, 97.96 |
| α, β, γ (°) | 90, 91.26, 90 | 90, 91.95, 90 |
| Resolution (Å)* | 37.80–2.90 | 41.90–3.62 |
| (2.95–2.90) | (3.68–3.62) | |
| Rmerge | 0.064 (0.676) | 0.167 (0.623) |
| I/σ(I) | 23.5 (2.0) | 21.8 (3.4) |
| Completeness (%) | 99.6 (100.0) | 99.3 (98.0) |
| Redundancy | 3.5 (3.6) | 6.6 (6.3) |
| Refinement | ||
| Resolution (Å) | 2.90 | |
| No. reflections | 29 508 | |
| Rwork/Rfree | 0.211/0.261 | |
| No.of atoms | ||
| Protein | 6159 | |
| DNA | 252 | |
| Water/Others | 38/31 | |
| B-factors (Å2) | ||
| Protein | 93.29 | |
| DNA | 139.3 | |
| Water/Others | 66.48/105.3 | |
| R.m.s deviation | ||
| Bond length (Å) | 0.002 | |
| Bond angle (°) | 0.526 | |
| PDB code | 4RUL | |
EcTOP1, Escherichia coli topoisomerase I; ssDNA, single-stranded DNA; PDB, Protein Data Bank; RMS, root-mean-square.
Note: EcTOP1/ssDNA crystal 1 was used for data collection at 12.66 KeV for structure determination. EcTOP1/ssDNA crystal 2 was used for data collection at 9.67 KeV (Zn absorption edge) to verify Zn sites.
*Highest-resolution shell is shown in parenthesis.