Table 1. Crystallographic data-collection and refinement statistics.
Values in parentheses are for the last resolution shell.
| MnP6 | MnP6 + Mn2+ | MnP6 + Mn2+ (anomalous) | MnP6 + Cd2+ | MnP6 + Cd2+ (anomalous) | |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | P43212 | P43212 | P43212 | P43212 | P43212 |
| Unit-cell parameters () | a = b = 108.6, c = 68.8 | a = b = 108.5, c = 68.5 | a = b = 108.7, c = 68.2 | a = b = 108.8, c = 68 | a = b = 108.8, c = 68.4 |
| Wavelength () | 0.933400 | 0.980110 | 1.741350 | 0.980110 | 1.922240 |
| Resolution range () | 50.001.20 (1.271.20) | 50.001.20 (1.271.20) | 50.001.90 (2.011.90) | 50.001.20 (1.271.20) | 50.001.90 (2.101.98) |
| Total No. of reflections | 1124979 | 1410599 | 576129 | 1055455 | 311398 |
| No. of unique reflections | 128076 | 127081 | 60358 | 128714 | 47444 |
| Rmerge (%) | 8.2 (119.6) | 8.3 (174.2) | 5.5 (34.5) | 4.7 (128.9) | 2.9 (6.4) |
| Completeness (%) | 99.9 (99.3) | 99.5 (97.2) | 97.9 (87.4) | 99.8 (98.9) | 87.4 (33.4) |
| I/(I) | 18.7 (1.8) | 14.2 (1.0) | 25.2 (2.9) | 19.2 (1.1) | 42.6 (7.3) |
| Multiplicity | 8.8 (8.6) | 11.1 (7.1) | 9.5 (3.5) | 8.2 (4.9) | 6.6 (1.4) |
| Solvent content (%) | 50.77 | 50.77 | 50.77 | 50.77 | 50.77 |
| Matthews coefficient (3Da1) | 2.50 | 2.50 | 2.50 | 2.50 | 2.50 |
| Subunits in asymmetric unit | 1 | 1 | 1 | 1 | 1 |
| Wilson B factor (2) | 10.5 | 13.7 | 26.1 | 15.1 | 21.8 |
| Refinement | |||||
| Resolution range () | 50.01.20 | 50.01.20 | 50.01.90 | 50.01.20 | 50.01.98 |
| Working reflections | 127105 | 126815 | 60357 | 127474 | 47437 |
| R work/R free (%) | 13.4/15.1 | 13.9/15.4 | 16.7/19.1 | 15.1/16.2 | 15.9/19.1 |
| Protein atoms (non-H) | 2701 | 2713 | 2701 | 2715 | 2701 |
| Haem groups | 1 | 1 | 1 | 1 | 1 |
| Ca2+ ions | 2 | 2 | 2 | 2 | 2 |
| Water molecules | 595 | 491 | 296 | 445 | 333 |
| Na+ ions | 1 | 0 | 0 | 0 | 0 |
| Mn2+ ions | 0 | 2 | 2 | 0 | 0 |
| Cd2+ ions | 0 | 0 | 0 | 3 | 3 |
| Mean B factors (2) | |||||
| Protein atoms (non-H) | 12.56 | 18.86 | 28.17 | 18.86 | 22.53 |
| Haem group | 8.89 | 11.49 | 23.42 | 14.75 | 18.76 |
| Ca2+ | 7.90 | 10.99 | 21.96 | 13.06 | 15.65 |
| Water molecules | 25.78 | 28.24 | 33.04 | 30.42 | 31.46 |
| Na+ ions | 12.28 | ||||
| Mn2+ ions | 20.51 | 39.05 | |||
| Cd2+ ions | 20.42 | 45.60 | |||
| Deviations from ideality | |||||
| R.m.s.d., bond lengths () | 0.008 | 0.009 | 0.007 | 0.008 | 0.007 |
| R.m.s.d., angles () | 1.244 | 1.371 | 1.079 | 1.366 | 1.231 |
| Ramachandran plot statistics (%) | |||||
| Preferred | 98.08 | 98.08 | 97.53 | 97.26 | 96.70 |
| Allowed | 1.65 | 1.92 | 2.47 | 2.74 | 3.30 |
| Outliers | 0.27 | 0.00 | 0.00 | 0.00 | 0.00 |
| PDB code | 4czn | 4czo | 4czp | 4czq | 4czr |