Table 1.
Data collection and refinement statistics
| Data collection | |
|---|---|
| X-ray source | APS 19ID |
| Wavelength (Å) | 0.97935 |
| Space group | P21 |
| Unit cell (Å) | |
| a | 88.91 |
| b | 117.8 |
| c | 70.81 |
| β | 91.2 |
| Resolution range (Å)a | 30.0–2.50 (2.54–2.50) |
| Rsym (%) | 9.1 (74.5) |
| Observations | 98,837 |
| Unique reflections | 50,721 |
| Completeness (%) | 99.6 (99.7) |
| <I/σ> | 13.1 (2.0) |
| Refinement | |
| Refinement program | CNS 1.3 |
| Number of reflections used in refinementb | 43,343 |
| Data completeness (%) (in resolution range) | ∼85.4 (29.63–2.50) |
| Rcryst (%) (in resolution range 2.54–2.50) | 21.0 (38.1) |
| Rfree (%) (in resolution range 2.54–2.50)c | 27.2 (46.7) |
| Total atoms | 10,183 |
| Protein atoms | 8710 |
| DNA atoms | 1102 |
| Average B, all atoms (Å2) | 81 |
| Root mean square deviation | |
| Bond lengths (Å) | 0.007 |
| Bond angles (°) | 1.12 |
| Ramachandran plot (%) | |
| Favored | 80 |
| Allowed | 20 |
| Disallowed | 0 |
a The data in parentheses are for highest resolution shell.
b Reflections with |Fo|σ < 1.0 rejected.
c Calculated against a cross-validation set of 5.0% of data selected at random prior to refinement.