TABLE 3.
Summary of structure refinement for previously deposited MurA structures
| Structure | 3SWE | 3SWG | 3SWD |
|---|---|---|---|
| Data collection | |||
| Source | H. influenzae | A. aeolicus | E. coli |
| Template | 2RL1 | 2YVW | 3ISS |
| Resolution range (Å) | 20-2.20 | 20-1.80 | 20-2.50 |
| Structure refinement | |||
| Protein atoms | 3,148 | 3,270 | 37,716 |
| Average B-factor (Å2) | 28 | 22 | 58 |
| Ligand atoms | 44 | 44 | 528 |
| Average B-factor (Å2) | 25 | 17 | 49 |
| Solvent molecules | 318 | 348 | 791 |
| Average B-factor (Å2) | 35 | 34 | 45 |
| r.m.s.d. bonds (Å)a | 0.011 | 0.010 | 0.013 |
| r.m.s.d. angles (°) | 1.6 | 1.4 | 1.9 |
| Rcryst (%)b | 18.6 | 16.5 | 22.6 |
| Rfree (%)c | 23.8 | 19.0 | 28.0 |
| Rfree reflection set sized | 2594 (10.2%) | 2516 (5.0%) | 8367 (5.0%) |
| Ramachandran favored (%)e | 97.1 | 98.3 | 96.7 |
| Ramachandran outliers (%)e | 0.0 | 0.0 | 0.0 |
| Cross-validated coordinate errorf | |||
| From Luzzati plot (Å) | 0.30 | 0.19 | 0.44 |
| From SigmaA (Å) | 0.30 | 0.17 | 0.60 |
a r.m.s.d., root mean square deviation from ideal values.
b Rcryst = 100 × Σ |Fobs − Fmodel|/Fobs where Fobs and Fmodel are observed and calculated structure factor amplitudes, respectively.
c Rfree is Rcryst calculated for randomly chosen unique reflections, which were excluded from the refinement.
d Rfree reflections were inherited from original structure factor.
e Calculated by Molprobity (30).
f Cross-validated coordinate error was calculated by CNS (31).