Table 1.
Statistics of X-Ray data collection and refinement
| MnIIIMb(H2O) | MnIIIMb(ONO) | CoIIIMb(H2O) | CoIIIMb(ONO) | MnIIMb | MnIIMb(NO) | MnIIIMb(MeOH) | MnIIIMb(N3) | |
|---|---|---|---|---|---|---|---|---|
| PDB code | 2O58 | 2O5O | 2O5T | 2O5S | 2O5B | 2O5Q | 2O5L | 2O5M |
| Data collection a | ||||||||
| Space group | P21 | P21 | P21 | P21 | P21 | P21 | P21 | P21 |
| Cell Dimen. | ||||||||
| a (Å) | 35.41 | 35.43 | 35.31 | 35.17 | 35.21 | 35.47 | 35.41 | 35.48 |
| b (Å) | 28.65 | 28.67 | 28.75 | 28.68 | 28.74 | 28.64 | 28.59 | 28.75 |
| c (Å) | 62.94 | 62.99 | 63.03 | 63.36 | 64.20 | 63.19 | 63.20 | 62.91 |
| β (°) | 106.0 | 105.5 | 106.5 | 106.1 | 105.45 | 105.7 | 105.74 | 105.9 |
| Resolution (Å) | 1.65 | 1.60 | 1.60 | 1.60 | 2.00 | 1.90 | 1.70 | 1.65 |
| Mean I/σ(I) | 15.2 (4.4) | 14.5 (4.0) | 10.1 (2.9) | 20.4 (4.7) | 9 (2.7) | 9.0 (2.5) | 12.5 (3.9) | 17.0 (4.6) |
| No. Reflections | ||||||||
| Observed | 63842 | 68845 | 64903 | 65732 | 25281 | 35301 | 58562 | 64306 |
| Unique | 14874 | 16177 | 15721 | 15758 | 8510 | 9669 | 13275 | 14301 |
| Comp. (%) | 99.6 (98.2) | 98.5 (95.9) | 96.2 (87.2) | 96.5 (86.6) | 98.7 (96.0) | 97.8 (99.9) | 96.8 (93.7) | 95.3 (91.0) |
| Rmerge (%)b | 5.6 (26.4) | 5.3 (31.6) | 7.7 (34.8) | 4.4 (16.8) | 7.6 (31.8) | 9.5 (23.6) | 6.8 (36.4) | 5.1 (27.2) |
| Refinement | ||||||||
| Res. Range (Å) | 19.47-1.65 | 25.92-1.60 | 26.51-1.60 | 26.58-1.60 | 20.63-2.00 | 26.57-1.90 | 21.91-1.70 | 26.75-1.65 |
| R-factor (%)c | 17.9 | 18.6 | 19.3 | 17.4 | 19.4 | 17.7 | 17.4 | 18.4 |
| Rfree (%)d | 22.3 | 22.4 | 24.8 | 21.5 | 23.9 | 21.8 | 23.3 | 22.1 |
| rmsd bond dist. | 0.015 | 0.013 | 0.017 | 0.012 | 0.023 | 0.021 | 0.014 | 0.015 |
| rmsd angles (°) | 1.57 | 2.26 | 2.47 | 2.28 | 2.05 | 2.49 | 1.53 | 2.29 |
| B factor (Å2) | ||||||||
| Mean | 17.6 | 16.88 | 21.59 | 15.36 | 32.12 | 22.02 | 18.17 | 16.2 |
| rmsd main | 0.82 | 0.81 | 0.85 | 0.77 | 1.15 | 1.05 | 0.86 | 0.81 |
| rmsd side | 2.4 | 2.27 | 2.49 | 2.37 | 3.06 | 2.80 | 2.48 | 2.34 |
a
Values in parentheses correspond to the highest resolution shells for MnIIIMb(H2O) (1.71–1.65 Å), MnIIIMb(ONO) (1.66–1.60 Å), CoIIIMb(H2O) (1.66–1.60 Å), CoIIIMb(ONO) (1.66–1.60 Å), MnIIMb (2.07-2.00), MnIIMb(NO) (1.97–1.90 Å), MnIIIMb(MeOH) (1.76–1.70 Å), and MnIIIMb(N3-) (1.71–1.65 Å).
b
Rmerge =Σ|I - <I>|/Σ(I) where I is the individual intensity observation and <I> is the mean of all measurements of I.
c
R-factor = Σ‖Fo| - |Fc‖/Σ|Fo| where Fo and Fc are the observed and calculated structure factors, respectively.
d
Rfree is calculated using randomly selected reflections comprising 5% of the data not used throughout refinement.