TABLE 1.
Crystallographic data and refinement statistics
| Parametera | Value(s) forb: |
||||
|---|---|---|---|---|---|
| wtRT/DNA/dATP | wtRT/DNA/ddATP | Q151M RT/DNA/dATP | Q151Mc RT/DNA/dATP | Q151Mc RT/DNA/ddATP | |
| Complex | I | II | III | IV | V |
| PDB accession no. | 5TXL | 5TXM | 5TXN | 5TXO | 5TXP |
| Data collection date | September 2010 | September 2010 | March 2013 | June 2013 | February 2013 |
| Data collection source | NSLS X25 | NSLS X25 | CHESS F1 | CHESS F1 | CHESS F1 |
| Data collection statistics | |||||
| Space group | P21 | P21 | P21 | P21 | P21 |
| Unit cell dimensions | |||||
| a, b, c (Å) | 90.38, 133.85, 139.34 | 90.34, 133.95, 139.40 | 90.04, 133.63, 139.20 | 89.99, 132.93, 131.12 | 89.95, 133.27, 139.06 |
| α, β, γ (°) | 90, 97.3, 90 | 90, 97.71, 90 | 90, 97.88, 90 | 90, 97.38, 90 | 90, 97.59, 90 |
| Resolution (Å) | 50–2.5 | 50–2.7 | 50–2.55 | 50–2.55 | 40–2.7 |
| Highest-resolution cell (Å) | 2.54–2.5 | 2.75–2.7 | 2.59–2.55 | 2.59–2.55 | 2.75–2.7 |
| Rmerge | 0.067 (0.53) | 0.065 (0.570) | 0.095 (0.746) | 0.091 (0.646) | 0.098 (0.687) |
| Rmeas | 0.076 (0.634) | 0.074 (0.679) | 0.106 (0.855) | 0.104 (0.765) | 0.112 (0.831) |
| No. of unique reflections | 111,859 (4,966) | 87,794 (4,104) | 106,245 (5,251) | 104,998 (5,256) | 89,232 (4,362) |
| Completeness | 98.7 (88.1) | 97.4 (91.1) | 98.1 (97.0) | 99.2 (99.0) | 99.4 (97.8) |
| Multiplicity | 4.1 (2.7) | 4.2 (3.1) | 5.0 (4.1) | 3.9 (3.3) | 3.9 (2.9) |
| I/σ (I) | 15.6 (1.6) | 12.9 (1.6) | 9.0 (1.7) | 9.3 (1.8) | 8.8 (1.4) |
| Refinement statistics | |||||
| Resolution (Å) | 48.1–2.5 | 46.0–2.7 | 36.35–2.55 | 46–2.55 | 37.6–2.7 |
| Cutoff criteria | F < 1.37 σ(F) | F < 1.38 σ(F) | F < 1.39 σ(F) | F < 0.0 | F < 1.37 σ(F) |
| No. of reflections (Rfree set) | 111,811 (3,349) | 87,934 (2,621) | 104,270 (3,048) | 104,909 (3,135) | 89,184 (1,788) |
| Rwork/Rfree | 0.193/0.225 | 0.184/0.223 | 0.196/0.226 | 0.191/0.228 | 0.195/0.238 |
| No. of atoms | |||||
| Nonsolvent | 17,761 | 17,626 | 17,745 | 17,759 | 17,767 |
| Solvent | 219 | 187 | 195 | 169 | 101 |
| Stereochemistry (RMSDs) | |||||
| Bond length (Å) | 0.006 | 0.009 | 0.007 | 0.007 | 0.007 |
| Bond angle (°) | 0.899 | 1.020 | 0.882 | 0.956 | 0.769 |
a
I, intensity of a reflection; RMSD, root mean square deviation.
b
The values in parentheses represent the highest-resolution shell.