TABLE 1.
Crystallographic data and refinement statistics
| Zn1-DNA | Zn2-DNA | ||||
|---|---|---|---|---|---|
| Data collectiona | |||||
| Space group | P21 | P312 | |||
| Unit cell dimensions | a = 62.8 Å, b = 107.3 Å, c = 87.0 Å | a = b = 63.7 Å, c = 192.4 Å | |||
| α = γ = 90°, β = 100.6° | α = β = 90°, γ = 120° | ||||
| Crystal | Selenomethionine, DNA seq. B | Native, DNA seq. G | Native, DNA seq. A | Native, DNA seq. H | Native, DNA seq. A |
| Wavelength (Å) | 0.98 | 0.99 | 1.28 | 0.99 | 0.99 |
| Resolution range (Å) | 50–2.4 (2.44–2.4) | 50–2.65 (2.7–2.65) | 50–4.0 (4.14–4.0) | 50–2.8 (2.85–2.8) | 50–2.95 (3.0–2.95) |
| Completeness (%) | 100 (100) | 99.9 (99.9) | 98.9 (91.8) | 100 (99.9) | 98.6 (96.0) |
| Average redundancy | 8.3 (8.4) | 4.2 (4.3) | 3.6 (3.2) | 8.1 (8.2) | 7.7 (7.5) |
| Mean I/σ(I) | 14.2 (3.0) | 15.0 (2.5) | 23.9 (13.7) | 23.9 (3.0) | 15.2 (3.1) |
| Rmerge (%)b | 13.8 (70.6) | 9.0 (50.9) | 5.3 (8.8) | 9.2 (71.7) | 10.3 (86.9) |
| Phasing FOMc | 0.40/0.72 | 0.29/0.77 | |||
| Model refinementa | |||||
| Resolution range (Å) | 50–2.4 (2.48–2.4) | 50–2.65 (2.74–2.65) | 50–2.8 (3.08–2.8) | 50–2.95 (3.38–2.95) | |
| Number of reflections | 44,511 (4,340) | 33,211 (3,224) | 11,798 (2,760) | 9,907 (3,037) | |
| Rcrystd | 0.191 (0.234) | 0.196 (0.256) | 0.193 (0.286) | 0.199 (0.246) | |
| Rfreed | 0.239 (0.311) | 0.246 (0.327) | 0.240 (0.347) | 0.244 (0.314) | |
| Number of atoms/average B-factor (Å2) | 9,313/32.7 | 7,584/35.0 | 2,205/48.4 | 2,135/58.2 | |
| Protein | 5,731/30.8 | 5,727/34.0 | 1,520/49.6 | 1,470/62.0 | |
| Zinc | 8/19.6 | 8/21.9 | 2/42.9 | 2/51.1 | |
| Solvent | 342/30.6 | 233/29.0 | 39/43.0 | 19/41.0 | |
| DNA | 3,232/36.3 | 1,616/39.6 | 644/45.9 | 644/50.0 | |
| φ/ψ, most favored (%) | 96.4 | 95.5 | 96.3 | 91.7 | |
| Root mean square deviation bond angles (°) | 1.354 | 1.288 | 1.305 | 1.47 | |
| Root mean square deviation bond lengths (Å) | 0.009 | 0.011 | 0.010 | 0.011 | |
a Values in parentheses refer to data in the highest resolution shell.
b Rmerge = ΣhklΣj|Ij − 〈I〉|/ΣhklΣjIj. 〈I〉 is the mean intensity of j observations of reflection hkl and its symmetry equivalents.
c Figure of merit (FOM) before and after density modification as reported in SOLVE/RESOLVE or PHENIX (35).
d Rcryst = Σhkl|Fobs − kFcalc|/Σhkl|Fobs|. Rfree = Rcryst for 5% of reflections excluded from crystallographic refinement.