Table 2.
Refinement Statistics.
| EcPurE-
NO2-AIR |
EcPurE-
H45N-CAIR |
EcPurE-
H45Q-CAIR |
EcPurE-
H45Q- NO2-AIR |
|
|---|---|---|---|---|
| resolution (Å) | 1.8 | 2.0 | 2.3 | 1.8 |
| total # of nonhydrogen atoms | 1373 | 1341 | 1281 | 1347 |
| # of protein atoms | 1197 | 1197 | 1197 | 1202 |
| # of ligand atoms | 22 | 22 | 22 | 22 |
| # of water atoms | 154 | 122 | 62 | 123 |
| # of reflections in refinement | 12357 | 10410 | 6763 | 12061 |
| # of reflections in test set | 667 | 1082 | 697 | 1347 |
| R factor (%)a | 15.2 | 18.9 | 19.8 | 18.8 |
| Rfree (%)b | 20.2 | 23.3 | 24.5 | 22.1 |
| RMS deviation from ideal geometry bonds (Å) | 0.001 | 0.007 | 0.016 | 0.015 |
| angles (°) | 1.8 | 1.4 | 1.5 | 1.5 |
| Average B-factor (Å2) | 14.9 | 31.7 | 39.6 | 38.3 |
| Ramachandran plot most favored region (%) | 92.2 | 92.0 | 89.9 | 92.1 |
| additional allowed region (%) | 7.8 | 8.0 | 10.1 | 7.9 |
a
R factor = Σhkl | | Fobs| - k | Fcal | | /Σhkl | Fobs | , where Fobs and Fcal are observed and calculated structure factors, respectively.
b
Rfree the sum is extended over a subset of reflections that were excluded from all stages of refinement.