Table 1. Crystal parameters, data collection and structure refinement.
| apo-SCO4226 | Ni-SCO4226 | |
| Data collection | ||
| Space group | P21 | P21 |
| Unit cell (Å) | 29.57, 66.98, 34.27 | 28.33, 67.14, 35.09 |
| Unit cell (°) | 90.00, 95.02, 90.00 | 90.00, 94.98, 90.00 |
| Resolution range (Å) | 34.14–1.30 (1.32–1.30)a | 28.23–2.03 (2.14–2.04) |
| Unique reflections | 30,687 (1,081) | 8,364 (1,088) |
| Completeness (%) | 93.9 (66.6) | 98.3 (88.6) |
| <I/σ(I)> | 19.70 (3.34) | 19.7 (8.1) |
| Rmerge b (%) | 10.4 (31.7) | 4.8 (16.1) |
| Average redundancy | 5.0 (4.1) | 3.6 (3.5) |
| Structure refinement | ||
| Resolution range (Å) | 34.14–1.30 | 28.23–2.04 |
| R-factorc/R-freed (%) | 15.2/16.9 | 16.9/21.8 |
| Number of protein atoms | 1276 | 1263 |
| Number of water atoms | 158 | 86 |
| RMSDe bond lengths (Å) | 0.007 | 0.010 |
| RMSD bond angles (°) | 1.073 | 1.164 |
| Mean B factors (Å2) | 9.95 | 15.78 |
| Ramachandran plotf (residues,%) | ||
| Most favored (%) | 97.47 | 98.10 |
| Additional allowed (%) | 2.53 | 1.90 |
| Outliers (%) | 0 | 0 |
| PDB entry | 4OI3 | 4OI6 |
a
The values in parentheses refer to statistics in the highest bin.
b
Rmerge = ∑hkl∑i|Ii(hkl)−<I(hkl)>|/∑hkl∑iIi(hkl), where Ii(hkl) is the intensity of an observation and <I(hkl)> is the mean value for its unique reflection; Summations are over all reflections.
c
R-factor = ∑h||Fo(h)|−|Fc(h)||/∑h|Fo(h)|, where |Fo| and |Fc| are the observed and calculated structure-factor amplitudes, respectively.
d
R-free was calculated with 5% of the data excluded from the refinement.
e
Root-mean square-deviation from ideal values.
f
Categories were defined by Molprobity.