Table 1.
Data Collection and Refinement Statistics
| Dbh-Dpo4- Dpo4 #1 |
Dbh-Dpo4- Dpo4 #2 |
Dbh-Dpo4- Dbh |
Dpo4-Dpo4- Dbhb |
Dbh-Dbh- Dpo4 |
|
|---|---|---|---|---|---|
| PDB Code |
4F4W | 4F4X | 4F4Y | 4F4Z | 4F50 |
| Data Collectiona | |||||
| Space Group | P21 | P21212 | P21 | P1 | P41212 |
| Complexes per a.s.u. | 2 | 1 | 2 | 2 | 1 |
| Unit Cell Dimensions (Å) Lengths: a, b, c (Å); Angles |
52.82, 99.66, 101.63; β=90.16° |
101.12, 102.31, 52.88 |
53.31, 103.76, 112.99; β=101.76° |
50.97, 51.20, 98.84; α=75.6°, (β=82.97° γ=70.14° |
124.48, 124.48, 70.47 |
| Beamline | X2 | X25 | X25 | X25 | X25 |
| Wavelength (Å) | 1.075 | 1.1 | 1.1 | 0.9795 | 0.9795 |
| Resolution Range (Å) (outer shell) |
30-1.90 (1.93-1.90) |
30-2.04 (2.08-2.04) |
30-2.35 (2.39-2.35) |
30-2.3 (2.34-2.30) |
30-2.22 (2.26-2.22) |
| Reflections Measured | 278,972 | 170,978 | 132,008 | 40,538 | 262,511 |
| Average redundancy | 3.5 (2.5) | 4.9 (2.2) | 2.8(1.7) | 1.8(1.4) | 9.7 (3.8) |
| Completeness (%) | 96.5(81.1) | 97.3 (80.9) | 95.3 (80.7) | 81.1 (50.5) | 97.4 (79.9) |
| Rmeroe(%) | 3.9 (16.6) | 7.0 (33.3) | 8.4 (24.5) | 3.0(19.0) | 5.1 (35.3) |
| I/sig(I) |
28.5 (3.8) | 24.4 (5.1) | 16.5(3.9) | 21.3(2.0) | 31.9(2.2) |
| Refinement | |||||
| Number of reflections | 80,155 | 35,101 | 47,570 | 32,443 | 27,377 |
| Resolution Range (Å) | 30-1.9 | 30-2.04 | 30-2.3 | 30-2.3 | 30-2.2 |
| Rwork (%) / Rfree (%) | 18.7/21.9 | 21.8/25.0 | 22.2/25.9 | 18.5/26.0 | 21.2/26.9 |
| Molecular composition: | |||||
| # Amino acid residues | 684 | 342 | 686 | 684 | 337 |
| # Nucleotides | 56 | 32 | 68 | 47 | 24 |
| # Incoming dCTP | 2 | 1 | 2 | 0 | 0 |
| #Ca2+lons | 4 | 4 | 4 | 3 | 1 |
| # Water molecules | 708 | 186 | 252 | 91 | 74 |
| Average B-factors (A2) | |||||
| Macromolecules | 32.7 | 43.0 | 49.3 | 69.3 | 81.3 |
| Solvent | 40.5 | 42.8 | 41.2 | 53.6 | 58.8 |
| RMS deviations | |||||
| Bonds (Å) | 0.011 | 0.008 | 0.006 | 0.007 | 0.008 |
| Angles (°) | 1.493 | 1.323 | 1.110 | 1.142 | 1.227 |
| Ramachandran Plot | |||||
| Favored (%) | 98.4 | 98.0 | 94.1 | 95.3 | 95.2 |
| Allowed (%) | 1.6 | 2.0 | 5.1 | 4.6 | 4.8 |
| Outliers (%) | 0.0 | 0.0 | 0.8 | 0.1 | 0.0 |
a
Values for outermost resolution shells are given in parentheses.
b
Diffraction from these crystals was highly anisotropic. The high resulution limit used was based on a signal-to-noise ratio of 2.0 in the outer resolution shell, even though the completeness of the data was low (50% in the outer shell; 81 % overall). At a high resolution limit of 2.75 A, the signal-to-noise ratio was 7.0 in the outer shell, with a completeness of 79.0% (91.6% overall) and a merging R-factor of 8.6% (2.8% overall).