Table 1. Data-collection and refinement statistics.
Values in parentheses are for the last shell.
| Structure (PDB code) | MnWT (3ujp) | MnR116A (4irm) |
|---|---|---|
| X-ray data collection | ||
| Space group | P3121 | P3121 |
| Unit-cell parameters | ||
| a () | 127.52 | 128.40 |
| b () | 127.52 | 128.40 |
| c () | 89.73 | 90.51 |
| () | 90.00 | 90.00 |
| () | 90.00 | 90.00 |
| () | 120.00 | 120.00 |
| Resolution range () | 36.82.7 (2.852.70) | 24.53.5 (3.693.50) |
| Observed reflections | 70773 | 58713 |
| Unique reflections | 21730 (1569) | 11028 (1585) |
| I/(I) | 7.0 (0.7) | 15.0 (6.2) |
| R merge † | 0.095 (1.1) | 0.078 (0.324) |
| Completeness (%) | 92.5 (57.0) | 99.0 (99.8) |
| Multiplicity | 3.3 (3.2) | 5.3 (4.9) |
| Refinement | ||
| R/R free ‡ (%) | 23.1/28.4 (35.4/35.3) | 29.38/30.48 (51.0/53.5) |
| Amino acids | 921 | 758 |
| Total No. of non-H atoms | 6419 | 5881 |
| No. of water molecules | 12 | 0 |
| No. of Mn ions | 3 | 3 |
| No. of zinc ions | 6 | 0 |
| No. of cacodylate ions | 4 | 0 |
| Average B factor (), protein atoms | 88.5 | 97.5 |
| R.m.s.d. | ||
| Bond lengths () | 0.026 | 0.05 |
| Bond angles () | 1.733 | 2.95 |
| Ramachandran plot | ||
| Favoured regions (%) | 86.6 | 77.5 |
| Allowed regions (%) | 9.7 | 18.7 |
| Outliers (%) | 3.7 | 3.8 |
†
R
merge = 
, where I(hkl) is the mean intensity of the symmetry-related reflections I
i(hkl).
‡
R/R
free = 
, where R and R
free are calculated using the working and test reflections, respectively. The test reflections (10%) were held aside and were not used during the entire refinement process.