TABLE 1.
Crystallographic data collection and refinement statistics
| Acyclo-GMP, gp43-UL54 chimera | PFA, acyclo-GMP, gp43-UL54 chimera | |
|---|---|---|
| Complex Type | Closed binary | Untranslocated ternary |
| Protein Data Bank code | 3KD1 | 3KD5 |
| Data collection | ||
| Space group | P212121 | P212121 |
| Cell dimensions (a, b, c) (Å) | 78.5, 121.7, 131.5 | 77.9, 122.4, 133.3 |
| No. of crystals | 1 | 4 |
| Wavelength (Å) | 1.03 | 1.03 |
| Resolution (Å) | 50-2.66 (2.76-2.66)d | 40-2.70 (2.80-2.70)d |
| Rmerge (%)a | 10.6 (100)d | 11.3 (100)d |
| RFriedel (%)b | 7.2 (67.9)d | 3.4 (44.6)d |
| I/σI | 17.7 (2.2)d | 26.9 (3.4)d |
| Completeness (%) | 100 (100)d | 100 (100)d |
| Redundancy | 7.6 (7.2)d | 23.4 (21.1)d |
| No. of reflections | 281,195 (36,963)e | 843,202 (36,065)e |
| Refinement | ||
| Resolution (Å) | 30-2.66 (2.73-2.66)d | 30-2.70 (2.76-2.7)d |
| No. of reflections | 33291 (2672)d | 32507 (2332)d |
| Rwork/Rfree (%) | 20.8/24.8 (36.8/38.2)d | 21.5/26.3 (34.7/38.0)d |
| No. of atoms | 8349 | 8283 |
| Protein | 7379 | 7379 |
| DNA (primer/template) | 648 (284/364) | 648 (284/364) |
| PFA molecule | 7 | |
| Ions (Mg2+) | 1 | 3 |
| Water | 321 | 246 |
| Average B-factors (Å2)c | ||
| Protein | 57.9 | 82.9 |
| DNA (primer/template) | 56.2 (61.3/52.2) | 62.7 (64.8/61.1) |
| PFA molecule | NA | 43.4 |
| Ions (Mg2+) | 71.8 | 47.8 |
| Water | 39.0 | 38.5 |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.006 | 0.006 |
| Bond angles (°) | 0.92 | 0.96 |
a Rmerge = Σ(|Ihkl,i − <Ihkl>|)/Σ(Ihkl,i).
b RFriedel = Σ(|I+ − I−|)/Σ(<I>).
c Total B-factors reported were derived from residual isotropic B-factors with the program TLSANL (22), following TLS refinement. The TLS refinement model contained protein residues only.
d Highest resolution data are shown in parentheses.
e The total number of reflections is shown. The number of unique observations is shown in parentheses.