Table 2.
Refinement statistics.
| THI6 | THI6/ThMP | THI6/ThMP/PP | THI6/Thz/AMP-PCP | THI6/ThMP/AMP-PCP | THI6/CF3HMP-PP/carboxy-Thz-P | |
|---|---|---|---|---|---|---|
| Resolution (Å) | 3.2 | 3.0 | 3.1 | 3.3 | 2.6 | 3.2 |
| No of protein atoms | 22510 | 22678 | 22967 | 11429 | 11967 | 22584 |
| No of ligand atoms | - | 144 | 192 | 128 | 162 | 222 |
| RMSD | ||||||
| Bonds (Å) | 0.009 | 0.008 | 0.007 | 0.006 | 0.008 | 0.010 |
| Angles (deg) | 1.165 | 1.012 | 1.115 | 1.084 | 1.120 | 1.227 |
| R factor a (%) | 21.38 | 21.25 | 20.50 | 20.44 | 21.23 | 20.1 |
| Rfree b (%) | 24.48 | 24.18 | 25.10 | 24.29 | 24.40 | 23.2 |
| Ramachandran plot | ||||||
| Most favored (%) | 86.1 | 88.4 | 85.2 | 81.6 | 88.0 | 85.7 |
| Add allowed (%) | 12.3 | 10.0 | 12.8 | 15.8 | 11.2 | 12,2 |
| Gen allowed (%) | 1.6 | 1.4 | 1.7 | 2.3 | 0.8 | 1.8 |
| Disallowed (%) | 0.0 | 0.2 | 0.3 | 0.3 | 0.0 | 0.2 |
a
R factor = Σhkl||Fobs|−k|Fcal|/Σhkl|Fobs|, where Fobs and Fcal are observed and calculated structure factors, respectively.
In bRfree the sum is extended over a subset of reflections that were excluded from all stages of refinement.