Table 1.
Data and Refinement Statistics
| Molecule | YIIIM″5AIII | ||
|---|---|---|---|
| Structure | No His6-tag, no calcium | With His6-tag with calcium | No His6-tag, with calcium |
| Synonym | YM5A | His-YM5A/Ca2+ | YM5A/Ca2+ |
| Data statistics | |||
| Crystallization condition | 1.4 M sodium citrate; 0.1 M HEPES; pH 7.5 | 18% PEG 8000; 0.2 M calcium acetate; 0.1 M sodium cacodylate; pH 6.5 | 25 % PEG 2000-MME; 0.2 M calcium acetate; 0.1 M Tris pH 8.5 |
| Space group | P21212 | I41 | P212121 |
| Number of molecules/AU | 1 | 2 | 4 |
| Unit cell parameters, (Å,°) | 45.53, 105.04, 55.57, 90°, 90°, 90° | 116.05, 116.05, 86.93, 90°, 90°, 90° | 63.87, 95.86, 177.07, 90°, 90°, 90° |
| Resolutiona (Å) | 2.1 (2.2–2.1) | 2.1 (2.2–2.1) | 2.35 (2.40–2.35) |
| Rmerge (%) | 6.2 (62.2) | 11.8 (66.1) | 8.0 (55.1) |
| No. of observations | 102,543 (13209) | 212,948 (30917) | 242,625 (12876) |
| No. of unique reflections | 16,190 (2079) | 33,688 (4908) | 45,974 (2756) |
| I/σ(I) | 18.2 (3.1) | 8.0 (2.6) | 16.0 (3.0) |
| Completeness (%) | 99.7 (99.9) | 99.9 (100.0) | 99.5 (98.9) |
| Refinement statistics | |||
| Resolution range (Å) | 49.12–2.10 | 44.56–2.10 | 46.27–2.35 |
| Rcryst | 19.97 | 17.22 | 18.32 |
| Rfree | 26.26 | 24.77 | 26.69 |
| B-factors | |||
| Wilson B (Å2) | 37.0 | 38.0 | 36.7 |
| Mean B value (Å2) | 34.0 | 52.1 | 39.7 |
| RMSD from ideal values | |||
| Bond lengths (Å) | 0.017 | 0.008 | 0.013 |
| Bond angles (°) | 1.96 | 1.00 | 1.70 |
| Total number of atoms | |||
| Protein | 2086 | 4297 | 8301 |
| Water | 62 | 134 | 210 |
| Calcium | 0 | 8 | 10 |
| Ligands | 0 | 0 | 8 |
a
Values for highest resolution shells are given in parenthesis.