Table 1.
Crystallographic Statistics for Data Collection and Structure Refinement of dATP/dT-Containing Ternary Complexes of wt RB69pol
| RB69pol Ternary Complex P/T duplex DNA |
wt/dATP/dT control |
wt/dATP/dT 3DA at n-1 (T) |
wt/dATP/dT 3DA at n-3 (P) |
|---|---|---|---|
| Space group | P212121 | P212121 | P212121 |
| Unit cell dimensions | 74.98, 119.83, 129.95 | 74.64, 120.18, 130.67 | 78.14, 119.50, 130.54 |
| [a, b, c (Å) ] | |||
| Resolution range (Å) | 50.0-2.15 (2.23-2.15) | 50.0-2.02 (2.09-2.02) | 50.0-2.31 (2.39-2.31) |
| Number of reflections | |||
| Unique | 63,686 | 76,820 | 55,522 |
| Redundancy | 4.4 (3.8) | 4.0 (4.0) | 4.8 (4.9) |
| Completeness (%) | 99.2 (99.7) | 99.4 (99.8) | 99.9 (100.0) |
| Rmerge (%) | 13.5 (95.8) | 10.5 (93.2) | 7.6 (96.0) |
| I/σ | 11.3 (1.2) | 12.7 (1.1) | 16.8 (1.3) |
| Final model | |||
| Amino acid residues | 903 | 903 | 903 |
| Water molecules | 354 | 537 | 187 |
| Metal ions | 5 | 5 | 5 |
| Template nucleotides | 18 | 18 | 18 |
| Primer nucleotides | 13 | 13 | 13 |
| dNTP molecules | 1 | 1 | 1 |
| Refinement Statistics | |||
| Reflections | 60,252 | 72,694 | 52,490 |
| Rwork (%) | 19.7 (25.7) | 19.0 (32.4) | 20.8 (26.5) |
| Rfree (%) | 24.4 (31.6) | 22.6 (35.9) | 25.9 (33.5) |
| r.m.s.d. | |||
| Bond length (Å) | 0.009 | 0.008 | 0.007 |
| Bond angle (° ) | 1.190 | 1.165 | 1.149 |
| PDB access code | 4DU1 | 4DU3 | 4DU4 |
Footnotes:
a
, Statistics for the highest resolution shell are in parenthesis.
b
, Rmerge = ΣhklΣj |Ij(hkl)-<Ij(hkl)>|/Σhkl Σj <I(hkl)>, statistics for merging all observations for given reflections.
c
, R = Σhkl |Fobs(hkl)-Fcalc(hkl)|/Σhkl Fobs(hkl), statistics for crystallographic agreement between the measured and model-calculated amplitudes. Rfree is the agreement for cross-validation data set.
e
, Root mean squares deviations (rmsd) to ideal values.