TABLE 3.
Crystallographic data collection and refinement statistics for the W66Y variant of IsdI and its cyanide derivative
| IsdI-W66Y | IsdI-W66Y(CN) | |
|---|---|---|
| Data collectiona | ||
| Resolution range (Å) | 50.12–1.90 (1.95–1.90) | 48.26–1.80 (1.85–1.80) |
| Space group | P212121 | P212121 |
| Unit cell dimension (Å) | a = 59.49, b = 68.80, c = 73.17 | a = 59.31, b = 67.01, c = 69.57 |
| Unique reflections | 24,334 (3481) | 25,378 (3877) |
| Completeness (%) | 100.0 (100.0) | 99.9 (99.5) |
| Average I/σI | 10.4 (4.2) | 22.5 (2.7) |
| Redundancy | 6.6 (6.7) | 9.9 (5.1) |
| Rmerge | 0.135 (0.430) | 0.095 (0.454) |
| Wilson B-factor (Å2) | 13.2 | 18.7 |
| Refinement | ||
| Rwork (Rfree) | 0.193 (0.230) | 0.197 (0.238) |
| % reflections for Rfree | 5 | 5 |
| Coordinate error estimateb | 0.09 | 0.09 |
| No. atoms (B-factor (Å2)) | 2,208 (15.1) | 2,321 (18.9) |
| Protein | 1,863 (14.2) | 1,892 (17.0) |
| Solvent | 259 (22.3) | 339 (30.0) |
| Heme | 86 (10.8) | 86 (17.0) |
| Cyanide | 4 (16.7) | |
| Root mean square deviations bond length (Å) | 0.010 | 0.012 |
| Ramachandran plot, no. residues | ||
| In most-favorable regions | 202 | 202 |
| In disallowed regions | 1 | 1 |
a Values in parentheses for the data collection statistics are for the highest resolution shell indicated.
b Coordinate error is the standard estimated uncertainty from maximum likelihood refinement.