Table 2.
Statistics of X-ray data collection and atomic refinement. Values in parentheses are for the outermost shell of data. Each structure was derived from a single crystal.
| Mcg-methylene blue PDB 5ACM |
Mcg-sulfasalazine PDB 5ACL |
|
|---|---|---|
| Space group | P21 | P21212 |
| Cell dimensions | ||
| a, b, c (Å) | 39.2, 31.1, 73.6 | 31.8, 74.6, 39.3 |
| α, β, γ (°) | 90, 90.1, 90 | 90, 90, 90 |
| Resolution (Å) | 39.2-1.0 (1.07) | 29.3-1.5 (1.53) |
| Rsym (%) | 7.2 (59.1) | 5.5 (52.9) |
| I/σ(I) | 9.8 (2.4) | 18.7 (3.7) |
| Completeness (%) | 88.6 (81.8) | 97.9 (83.2) |
| Redundancy | 3.5 (3.5) | 6.9 (5.9) |
| No. reflections | 259214 | 107913 |
| Rwork/Rfree (%) | 11.1/12.2 | 15.9/18.7 |
| No. atoms | ||
| Protein | 1610 | 845 |
| Ligand/ion | 36 | 33 |
| Water | 210 | 134 |
| Average B-factors (Å2) | 16.8 | 20.4 |
| R.m.s deviations | ||
| Bond lengths (Å) | 0.05 | 0.02 |
| Bond angles (º) | 3.27 | 2.04 |
| Crystallization conditions | 0.2 M NH4Cl, 2.2 M (NH4)2SO4, 0.5 M methylene blue | 0.2 M Tri-potassium citrate, 2.2 M (NH4)2SO4, 0.5 M sulfasalazine |