Table 2. Crystallographic properties, X-ray diffraction data, and refinement statistics for HsaC.
| Diffraction Data | HsaC (substrate free) | HsaC:DHSA |
| X-ray source | Cu-Kα | ALS 8.2.2 |
| Wavelength (Å) | 1.542 | 1.000 |
| Space group | P4212 | P4212 |
| Unit cell (Å) | a = b = 123.7, c = 106.7 | a = b = 124.3, c = 106.3 |
| Resolution (Å) | 2.0 | 2.2 |
| Highest shell (Å) | 2.0–2.2 | 2.32–2.20 |
| Total observations | 791,882 (109,166) | 384,012 (55,996) |
| Unique reflections | 56,454 (8,105) | 42,904 (6,156) |
| I/σI | 28.9 (7.1) | 26.0 (6.1) |
| Rsym(%)‡ | 9.1 (44.1) | 8.1 (38.9) |
| Completeness (%) | 99.9 (99.9) | 100 (100) |
| Refined Model | ||
| Resolution range (Å) | 20–2.0 | 20–2.2 |
| No. Reflections | 53,536 | 40,622 |
| Rfree/Rfactor (%)† | 22/18 | 26/19 |
| No. atoms: | ||
| Total | 5,364 | 5,224 |
| Protein | 4,677 | 4,692 |
| Solvent | 712 | 485 |
| Mean B values (Å2): | ||
| Protein | 19.4 | 25.1 |
| Fe | 14.8 | 20.3 |
| DHSA | - | 45.5 |
| R.m.s. deviations: | ||
| Bond lengths (Å) | 0.015 | 0.024 |
| Bond angles (deg) | 1.67 | 2.42 |
‡: R sym = ΣhΣi I(hkl)−〈I(hkl)〉/ΣhΣiI(hkl).
†: R work = Σ||F obs|−|F calc||/Σ|F obs|. R free is the R work value for 5% of the reflections excluded from the refinement. Data for the highest resolution shell are given in parentheses.