Table 3.
Crystallographic and refinement data for NfoH69A–DNA complex
| PDB code | 4K1G |
| Data collection | |
| Beamline | PROXIMA 1 (SOLEIL) |
| Wavelength (Å) | 0.98 |
| Space group | C2221 |
| Cell parameters (Å) | a = 117.9, b = 136.6, c = 112.4 |
| Resolution (Å) | 40–1.9 (2.02–1.9) |
| No. of observed reflections | 429,728 (68,483) |
| No. of unique reflections | 71,003 (11,229) |
| Rsym (%)* | 9.5 (68.1) |
| Completeness (%) | 99.7 (98.8) |
| I/σ | 13 (2.5) |
| Redundancy | 6 |
| Wilson B factor | 26.58 |
| Refinement statistics | |
| Rcryst (%)† | 17.6 |
| Rfree (%)‡ | 21.2 |
| rms bond deviation (Å) | 0.01 |
| rms angle deviation (°) | 1.1 |
| Average B (Å2), molecules A; B (no. of atoms) | |
| Protein | 24.5; 26.8 (4,366) |
| Zn ions | 20; 23.6 (4) |
| DNA | 46.8; 48.9 (1,182) |
| Solvent | 36.3 (610) |
| Ramachandran statistics (%) | |
| Preferred regions | 98.92 |
| Allowed regions | 1.08 |
| Outliers | 0 |
Numbers in parentheses are for the highest-resolution range.
*
Rsym = Σhkl Σi|Ii(hkl) -<I(hkl)> |/Σhkl Σi Ii (hkl), where Ii(hkl) is the ith observed amplitude of reflection hkl and <I(hkl)> is the mean amplitude for all observations i of reflection hkl.
†
Rcryst = Σ ||Fobs| − |Fcalc||/Σ |Fobs|.
‡
5% of the data were set aside for free R-factor calculation.