Table 1.
Data collection and refinement statistics
| d(CCGGTACCGG) | d(CCGCTAGCGG) | |
|---|---|---|
| Data collection | ||
| Resolution range, Å | 30.16–2.10 | 33.81–2.49 |
| Measured (unique) reflections | 18370 (6322) | 7532 (2009) |
| Completeness, %* | 97.4 (96.7) | 98.2 (91.6) |
| Rmerge, %*† | 4.5 (21.8) | 5.2 (41.8) |
| 〈I/σ1〉* | 10.6 (2.7) | 12.8 (3.1) |
| Refinement | ||
| Resolution range, Å | 8–2.10 | 10–2.50 |
| No. of reflections (F/σF cutoff) | 5723 (3.0) | 1943 (2.0) |
| Completeness* | 88.9 (68.0) | 98.6 (95.4) |
| Rcryst (Rfree)‡ | 23.0 (31.8) | 20.7 (31.7) |
| DNA atoms (solvent molecules) | 808 (92) | 404 (23) |
| Average B-factors, Å2 | ||
| DNA atoms (water atoms) | 32.2 (44.6) | 55.4 (63.3) |
| rms deviation from ideality | ||
| Bond lengths, Å (Bond angles, °) | 0.017 (1.90) | 0.005 (1.00) |
*
Values in parentheses refer to the highest resolution shell.
† Rmerge (I) = ΣhklΣi|Ihkl, i − 〈I〉hkl|/ΣhklΣi|Ihkl, i| where Ihkl is the intensity of a reflection and 〈I〉hkl is the average of all observations of this reflection and its symmetry equivalents.
‡ Rcryst = Σhkl|Fobs − kFcalc|/Σhkl|Fobs|. Rfree = Rcryst for 10% of reflections that were not used in refinement (19). The minimum converged values of Rfree are reported.