Table 1.
Crystallographic data for Pa BfrB.
| BfrB (as isolated) | BfrB (mineralized) | BfrB (Fe Soak) | BfrB (Double Soak) | |
|---|---|---|---|---|
| Data Collection | ||||
| Unit-cell parameters (Å) | a = 122.76 | a = 125.81 | a = 125.72 | a = 125.71 |
| b = 126.27 | b = 202.76 | b = 203.28 | b = 203.21 | |
| c = 168.55 | c = 207.55 | c = 207.73 | c = 207.87 | |
| Space group | I222 | P212121 | P212121 | P212121 |
| Resolution (Å) | 50.0–2.07 (2.14–2.07) | 50.0–2.10 (2.18–2.10) | 50.0–2.25 (2.33–2.25) | 50.0–2.80 (2.90–2.80) |
| Wavelength (Å) | 1.6531 | 1.0000 | 1.0000 | 1.6531 |
| Temperature (K) | 100 | 100 | 100 | 100 |
| Observed reflections | 550,190 | 2,179,278 | 1,858,510 | 955,818 |
| Unique reflections | 79,588 | 309,226 | 251,658 | 131,241 |
| <I/σ(I)>1 | 20.3 (2.4) | 16.2 (2.0) | 13.1 (1.9) | 13.0 (2.3) |
| Completeness (%)1 | 99.5 (97.8) | 99.9 (99.4) | 99.7 (98.5) | 100 (100) |
| Redundancy1 | 6.9 (5.3) | 7.0 (6.3) | 7.4 (5.6) | 7.3 (6.5) |
| Rmerge (%)1,2 | 9.0 (50.4) | 10.9 (66.9) | 13.5 (69.2) | 17.0 (75.3) |
| Refinement | ||||
| Resolution (Å) | 50.0–2.07 | 50.0–2.10 | 50.0–2.25 | 50.0–2.80 |
| Molecules / asu | 6 | 24 | 24 | 24 |
| Reflections (working/test) | 75,351 / 3,973 | 291,584 / 15,512 | 237,971 / 12,585 | 124,548 / 6,600 |
| Rfactor / Rfree (%)3 | 19.8 / 24.5 | 19.3 / 24.4 | 17.7 / 22.6 | 19.5 / 23.7 |
| No. of atoms (protein / heme / Fe2+ / K+ / water) | 7703 / 172 / 0 / 2 / 363 | 30,491 / 516 / 0 / 6 / 1,512 | 30,805 / 516 / 96 / 6 / 1,500 | 30,414 / 516 / 24 / 6 / 0 |
| Model Quality | ||||
| R.m.s deviations | ||||
| Bond lengths (Å) | 0.021 | 0.021 | 0.019 | 0.016 |
| Bond angles (°) | 1.871 | 1.824 | 1.683 | 1.553 |
| Average B factor (Å2) | ||||
| All Atoms | 38.9 | 27.3 | 25.0 | 39.5 |
| Protein | 38.6 | 26.9 | 24.5 | 39.4 |
| Heme | 39.4 | 27.8 | 28.8 | 46.6 |
| K+ / Fe2+ | 26.8 | 23.9 / NA | 29.4 / 30.3 | 31.4 / 49.4 |
| Water | 44.4 | 35.8 | 31.7 | |
| Coordinate error based on Rfree (Å) | 0.171 | 0.174 | 0.193 | 0.337 |
| Ramachandran Plot | ||||
| Favored (%) | 99.6 | 99.8 | 99.6 | 99.3 |
1
Values in parenthesis are for the highest resolution shell.
2
Rmerge = ΣhklΣi |Ii(hkl) − <I(hkl)>| / ΣhklΣi Ii(hkl), where Ii(hkl) is the intensity measured for the ith reflection and <I(hkl)> is the average intensity of all reflections with indices hkl.
3
Rfactor = Σhkl ||Fobs (hkl) | − |Fcalc (hkl) || / Σhkl |Fobs (hkl)|; Rfree is calculated in an identical manner using 5% of randomly selected reflections that were not included in the refinement.