Table 2.
Crystallographic data for Bfd structures
| Bfd (C43S) | Bfd (R26E, C43S) | Bfd (R26E, C43S, K46Y) | |
|---|---|---|---|
| Data Collection | |||
| Unit-cell parameters (Å,°) | a=23.95, b=49.71, c=39.90, β=96.9 | a=22.44, b=43.17, c=44.32 | a=43.19, b=46.19, c=48.85 |
| Space group | P21 | P212121 | P212121 |
| Resolution (Å)1 | 39.61–1.20 (1.22–1.20) | 43.17–1.50 (1.53–1.50) | 48.85–1.45 (1.47–1.45) |
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 |
| Temperature (K) | 100 | 100 | 100 |
| Observed reflections | 96,242 | 43,227 | 113,397 |
| Unique reflections | 28,905 | 7,316 | 17,875 |
| <I/σ(I)>1 | 10.3 (2.1) | 13.2 (1.8) | 15.8 (1.9) |
| Completeness (%)1 | 99.5 (99.2) | 99.8 (99.8) | 99.6 (99.9) |
| Multiplicity1 | 3.3 (3.2) | 5.9 (6.2) | 6.3 (6.6) |
| Rmerge (%)1, 2 | 6.5 (63.3) | 7.0 (99.3) | 5.7 (89.0) |
| Rmeas (%)1, 4 | 7.7 (76.4) | 7.7 (108.7) | 6.2 (96.7) |
| Rpim (%)1, 4 | 4.1 (42.0) | 3.1 (43.4) | 2.4 (37.5) |
| CC1/2 1, 5 | 0.997 (0.766) | 0.999 (0.670) | 0.999 (0.862) |
| Refinement | |||
| Resolution (Å) | 39.61–1.20 | 30.93–1.50 | 33.56–1.45 |
| Reflections | 27,391/1,483 | 6,907/374 | 17,044/762 |
| (working/test) | |||
| Rfactor / Rfree (%)3 | 12.1/14.8 | 15.8/17.8 | 16.0/19.2 |
| No. of atoms (Bfd/Fe-S/water) | 863/8/105 | 420/4/36 | 844/8/89 |
| Model Quality | |||
| R.m.s deviations | |||
| Bond lengths (Å) | 0.012 | 0.020 | 0.009 |
| Bond angles (°) | 1.634 | 1.069 | 1.516 |
| Average B factor (Å2) | |||
| All Atoms | 15.6 | 26.1 | 24.3 |
| Bfd | 14.0 | 25.5 | 23.4 |
| Fe-S | 10.9 | 19.5 | 24.6 |
| Water | 29.5 | 33.5 | 32.7 |
| Coordinate error, maximum likelihood (Å) | 0.11 | 0.18 | 0.10 |
| Ramachandran Plot | |||
| Most favored (%) | 98.2 | 96.3 | 100 |
| Additionally allowed (%) | 1.8 | 3.7 | 0 |
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.