Table 1.
Crystallographic statistics for data collection and structure refinement of ternary complexes of RB69pol L415 variants
| Parameters | L415A | L415G | L415M |
|---|---|---|---|
| Space group | P212121 | P212121 | P212121 |
| Unit cell [a,b,c(Å)] | 75.0,120.3,130.6 | 75.6,120.5,130.9 | 75.0,120.5,130.8 |
| Resolution (Å) | 50.0–1.80 | 50.0–2.04 | 50.0–2.02 |
| No. of unique reflections | 108 938 | 71 014 | 76 223 |
| Redundancy | 3.2 (3.2) | 3.0 (2.9) | 3.2 (3.0) |
| Completeness (%) | 99.1 (98.9) | 93.6 (93.8) | 97.1 (91.7) |
| Rmerge (%) | 7.1 (76.2) | 8.1 (74.1) | 5.8 (36.6) |
| I/σ | 16.2 (1.2) | 12.9 (1.5) | 16.6 (2.8) |
| Final model | |||
| Amino acid residues | 903 | 903 | 903 |
| Water molecules | 854 | 722 | 502 |
| Ca2+ ions | 6 | 6 | 6 |
| Template nucleotides | 18 | 18 | 18 |
| Primer nucleotides | 13 | 13 | 13 |
| dNTP | 1 | 1 | 1 |
| Refinement statistics | |||
| Reflections | 103 190 | 57 504 | 72 335 |
| R (%) | 17.8 (28.2) | 17.1 (25.0) | 17.9 (21.1) |
| Rfree (%) | 21.1 (31.3) | 21.9 (28.6) | 21.3 (24.4) |
| r.m.s.d | |||
| Bond length (Å) | 0.007 | 0.006 | 0.006 |
| Bond angles (°) | 1.104 | 1.054 | 1.059 |
| PDB code | 4J2A | 4J2B | 4J2E |
aStatistics for the highest resolution shell are in parenthesis.
bRmerge = Σhkl Σj|Ij(hkl)−<I(hkl)>|/Σhkl<I(hkl)>, statistics for merging all observations for given reflections.
cR = Σhkl |Fobs(hkl)-Fcalc(hkl)|/ΣhklΣFobs(hkl), statistics for crystallographic agreement between the measured and model-calculated amplitudes. Rfree is the agreement for cross-validation data set.
eRoot mean squares deviations (rmsd) to ideal values.