Table 2. Data collection and refinement statistics.
| CFP1+CCGG1 DNA | CFP1+CCGG1 DNA | CFP1+GCGG DNA | CFP1+TCGT DNA | CFP1+TCGA DNA | CFP1+ACGG DNA | CFP1+ACGT DNA | |
|---|---|---|---|---|---|---|---|
| Data collection | |||||||
| Space group | C2221 | C2221 | C2221 | C2221 | C2221 | C2221 | C2221 |
| Cell dimensions | |||||||
| a, b, c (Å) | 37.6, 72.1, 116.3 | 37.4, 72.0, 115.6 | 30.5, 75.0, 126.3 | 30.7, 74.7, 125.8 | 30.5, 74.0 124.1 | 30.4, 74.9, 125.8 | 30.6, 75.0, 125.9 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 1.2832 | 0.97904 | 0.97924 | 0.97924 | 0.97924 | 0.97924 | 0.97924 |
| Resolution (Å)* | 50.0–2.35 (2.43–2.35) | 50.0–2.05 (2.12–2.05) | 50.0–2.10 (2.18–2.10) | 50.0–1.90 (1.97–1.90) | 100.0–2.50 (2.54–2.50) | 100.0–2.30 (2.34–2.30) | 100.0–2.10 (2.14–2.10) |
| Rmerge (%)*,† | 7.1 (43.4) | 5.8 (50.6) | 6.7 (49.3) | 6.7 (51.2) | 7.1 (50.6) | 7.3 (57.4) | 8.2 (56.6) |
| I/σI* | 32.1 (6.2) | 36.1 (4.7) | 33.3 (5.1) | 21.7 (2.5) | 44.1 (4.3) | 29.8 (2.1) | 25.1 (1.9) |
| Completeness (%)* | 99.9 (99.8) | 99.9 (99.6) | 100.0 (100.0) | 97.8 (88.0) | 95.2(92.9) | 99.3 (93.4) | 99.2 (90.4) |
| Redundancy* | 8.3 (8.1) | 8.5 (8.2) | 8.7 (8.5) | 5.5 (4.4) | 7.2(7.2) | 8.1 (5.8) | 7.5 (5.9) |
| Refinement | |||||||
| Resolution (Å) | 30.55–2.06 | 37.51–2.10 | 32.11–1.90 | 62.02–2.50 | 62.88–2.30 | 62.95–2.10 | |
| No. of reflections | 9,540 | 8,424 | 11,040 | 4,683 | 6,364 | 8,362 | |
| Rwork/Rfree | 22.0/23.5 | 21.4/24.9 | 22.5/24.1 | 20.7/23.6 | 21.2/26.9 | 20.5/25.8 | |
| No. of atoms | |||||||
| Protein | 420 | 420 | 420 | 407 | 406 | 404 | |
| Zn2+ | 2 | 2 | 2 | 2 | 2 | 2 | |
| Ca2+ | 1 | 0 | 0 | 0 | 0 | 1 | |
| Solvent | 18 | 22 | 26 | 9 | 24 | 53 | |
| CpG DNA | 486 | 486 | 486 | 486 | 486 | 486 | |
| B-factors (Å2) | |||||||
| Protein | 41.9 | 25.9 | 25.6 | 27.0 | 14.7 | 16.4 | |
| Zn2+ | 37.9 | 21.9 | 20.7 | 23.5 | 8.5 | 26.3 | |
| Ca2+ | 52.2 | NA | NA | NA | NA | 40.1 | |
| Solvent | 35.5 | 25.6 | 26.3 | 42.8 | 31.0 | 29.8 | |
| CpG DNA | 30.9 | 23.5 | 20.7 | 32.7 | 19.4 | 17.6 | |
| r.m.s.d.# | |||||||
| Bond lengths (Å) | 0.010 | 0.011 | 0.011 | 0.009 | 0.007 | 0.006 | |
| Bond angles (°) |
|
1.709 |
1.605 |
1.662 |
1.130 |
1.271 |
1.179 |
#r.m.s.d., root mean squared deviation.
*Values in parentheses correspond to the highest resolution shells.
†Rmerge=ΣhklΣjI(hkl;j)−<I(hkl)>/(ΣhklΣj<I(hkl)>), where I(hkl;j) is the jth measurement of the intensity of the unique reflection (hkl), and I(hkl) is the mean overall symmetry related measurements.