Table 1. X-ray data collection and refinement statistics.
| Crystal form | 1 Zn2+-SAD | 1 Zn2+ | 2 Apo | 3 Mg2+ | 3 Mn2+ | 3 Co2+ | 3 Ca2+ |
|---|---|---|---|---|---|---|---|
| Wavelength (Å) | 1.2841 | 0.9763 | 0.9795 | 0.9796 | 0.9795 | 0.9796 | 0.9795 |
| Space group | P65 | P65 | P3221 | P21 | P21 | P21 | P21 |
| Unit-cell a, c (Å) | 60.8, 90.4 | 60.9, 90.4 | 55.1, 95.7 | 43.8, 69.9 | 43.8, 70.0 | 42.9, 69.7 | 43.4, 69.8 |
| Unit-cell b (Å) | 54.0 | 53.9 | 53.9 | 53.6 | |||
| Unit-cell β (°) | 91.9 | 92.1 | 91.6 | 91.8 | |||
| Resolution (Å) | 45.53-1.60 (1.63-1.60) | 45.60-1.45 (1.47-1.45) | 47.72-2.15 (2.21-2.15) | 43.78-1.20 (1.22-1.20) | 43.78-1.20 (1.22-1.20) | 42.92-1.60 (1.63-1.60) | 43.43-1.10 (1.11-1.10) |
| Rmerge (%) | 7.9 (147.6) | 8.6 (129.1) | 4.3 (80.4) | 7.3 (76.5) | 4.2 (34.6) | 7.2 (71.9) | 7.8 (97.7) |
| I/σ<I> | 13.4 (1.7) | 8.2 (1.0) | 10.3 (1.0) | 7.4 (1.6) | 17.6 (4.0) | 6.7 (1.1) | 6.0 (1.0) |
| Completeness (%) | 100.0(100.0) | 99.7(99.5) | 95.6 (90.6) | 97.0 (97.6) | 95.0 (89.1) | 95.5 (84.6) | 98.8 (87.3) |
| Multiplicity | 8.8 (8.8) | 4.5 (3.9) | 2.2 (2.2) | 2.5 (2.5) | 4.3 (4.3) | 2.1 (2.0) | 3.2 (2.8) |
| CC1/2 | 0.998 (0.746) | 0.997 (0.420) | 0.999 (0.365) | 0.996 (0.522) | 0.999 (0.906) | 0.997 (0.611) | 0.996 (0.385) |
| Refinement | |||||||
| Rwork/Rfree | 0.201/0.211 | 0.200/0.280 | 0.183/0.209 | 0.169/0.182 | 0.185/0.224 | 0.222/0.235 | |
| Mean B factor (A2) | 23 | 56 | 14 | 11 | 22 | 12 | |
| R.M.S.D. | |||||||
| Bond lengths (Å) | 0.008 | 0.009 | 0.007 | 0.006 | 0.007 | 0.006 | |
| Bond angles (°) | 1.2 | 1.2 | 1.2 | 1.2 | 1.2 | 1.2 | |
| Ramachandran (%) | |||||||
| Favored | 98 | 97 | 99 | 98 | 99 | 98 | |
| Allowed | 2 | 3 | 1 | 2 | 1 | 2 | |
| Outliers | 0 | 0 | 0 | 0 | 0 | 0 | |
Values in the parentheses are for the outermost resolution shell.
SAD, single-wavelength anomalous dispersion.