Table 1.
Statistics on the quality of diffraction data sets of bc1 crystals and structural models
| Rsbc1/azoa | ISPK70CcytbA185C Rsbc1/stga | Btbc1/azoa | |
|---|---|---|---|
| Diffraction data | |||
| Space group | P21 | C2 | I4122 |
| Cell parameter (Å,°) (angles not listed equal 90°) | a = 89.31, b = 154.7, c = 100.9, β = 95.36 | a = 356.7, b = 145.8, c = 162.2, β = 104.97 | a = b = 154.2, c = 598.1 |
| Resolution (Å) (outer shell) | 39.29–3.00 (3.02–3.00)b | 28.79–3.60 (3.728–3.60) | 27.84–2.80 (2.90–2.80) |
| Wavelength (Å) | 1.00 | 0.827 | 1.739 |
| Rmerge | 0.195 (0.91) | 0.114 (0.73) | 0.144 (1.65) |
| Completeness (%) | 99.54 (96.14) | 97.05 (95.48) | 94.60 (95.74) |
| 〈I/σI〉 | 8.1 (1.9) | 6.72 (1.2) | 32.36 (2.16) |
| No. of unique observations | 54,666 (5,228) | 90,139 (8,819) | 88,694 (8,314) |
| Refinement | |||
| Resolution (Å) | 39.29–3.00 | 28.79–3.60 | 27.84–2.80 |
| Rfree | 0.288 (0.382) | 0.293 (0.378) | 0.284 (0.397) |
| Rwork | 0.266 (0.377) | 0.250 (0.348) | 0.252 (0.362) |
| No. of atoms | 13,927 | 40,362 | 16,342 |
| No. of residues | 1,738 | 5,213 | 2,085 |
| No. of ligand atoms | 423 | 1,146 | 537 |
| No. of solvent molecules | 0 | 0 | 119 |
| rms deviations | |||
| Bond length (Å) | 0.005 | 0.003 | 0.006 |
| Bond angles (°) | 0.71 | 0.61 | 0.67 |
| Ramachandran plot | |||
| Favored, allowed (%) | 94.9, 4.9 | 97.6, 2.4 | 96.0, 3.4 |
| Outliers (%) | 0.2 | 0.0 | 0.6 |
| PDB entry | 6NHH | 6NIN | 6NHG |
a azo is azoxystrobin; stg is stigmatellin.
b Statistics for the highest-resolution shell are shown in parentheses.