Table 1. Summary of diffraction data and structure refinement statistics.
| Aurora A | Aurora A | Aurora A | |
| WT | H254R | H254Y | |
| Diffraction data | |||
| Wavelength (Å) | 0.9791 | 0.9793 | 0.9791 |
| Space group | P6122 | P6122 | P6122 |
| Cell parameters | |||
| a (Å) | 82.2 | 84.4 | 82.7 |
| b (Å) | 82.2 | 84.4 | 82.7 |
| c (Å) | 172.6 | 175.4 | 172.6 |
| Resolution (Å) | 40.0-2.50 (2.59-2.50)a | 50.0-2.60 (2.69-2.60) | 40.0-2.60 (2.69-2.60) |
| Observed reflections | 129,470 | 224,040 | 123,484 |
| Unique reflections (I/σ(I) > 0) | 12,580 | 12,050 | 10,926 |
| Average redundancy | 10.3 (10.8) | 18.6 (13.4) | 11.1 (7.2) |
| Average I/σ(I) | 34.4 (3.3) | 37.8 (3.8) | 36.8 (3.6) |
| Completeness (%) | 99.4 (99.6) | 99.7 (98.8) | 96.2 (83.3) |
| Rmerge (%)b | 6.6 (67.0) | 7.6 (54.6) | 6.4 (52.3) |
| Refinement and structure model | |||
| Reflections (Fo≥0σ(Fo)) | |||
| Working set | 11880 | 11432 | 10333 |
| Test set | 650 | 572 | 576 |
| Rwork/RFree (%)c | 23.7 / 25.0 | 23.4 / 27.3 | 24.4 / 27.6 |
| Average B factor (Å2) | |||
| All atoms | 73.1 | 70.7 | 74.2 |
| Protein | 73.0 | 70.8 | 74.3 |
| Adenosine | 105.5 | 90.5 | 83.5 |
| Water | 59.0 | 59.1 | 65.5 |
| RMS deviations | |||
| Bond lengths (Å) | 0.006 | 0.006 | 0.005 |
| Bond angles (°) | 1.02 | 1.09 | 1.05 |
| Ramachandran plot (%) | |||
| Favoured | 97.7 | 97.6 | 97.6 |
| Outlier | 0 | 0 | 0 |
| PDB Code | 4O0S | 4O0U | 4O0W |
aNumbers in parentheses represent the highest resolution shell.
bRmerge = ∑hkl∑i|Ii(hkl)− < I(hkl) > |/∑hkl∑iIi(hkl).
cR = ∑hkl||Fo|−|Fc||/∑hkl|Fo|.