Table I.
Crystallographic Data and Refinement Statistics for the Original and Newly Refined Models of M. thermoacetica N10-Formyltetrahydrofolate Synthetase
| Ligands native | FTHFS | ADP/XPO | ZD9/XPO | Folate |
|---|---|---|---|---|
| Original PDB code | 3PZX | 3RBO | 3SIN | 3QB6 |
| Space group | R32 | P21212 | R32 | R32 |
| Unit cell dimensions | ||||
| a (Å) | 161.20 | 91.17 | 162.37 | 160.99 |
| b (Å) | 161.20 | 212.97 | 162.37 | 160.99 |
| c (Å) | 256.92 | 53.44 | 258.07 | 256.61 |
| Resolution (Å) | 2.2 | 2.50 | 2.67 | 3.0 |
| Average redundancy | 4.8 | 3.8 | 4.5 | 9.7 |
| Average I/r | 10.3 | 8.0 | 9.4 | 7.8 |
| Completeness (%) | 99.8 | 91.5 | 91.1 | 98.8 |
| (Outer shell) (%) | (99.9) | (64.8) | (87.4) | (100) |
| Total R-merge (%) | 7.6 | 8.5 | 4.9 | 16.5 |
| R-value | ||||
| Old R-value (%) | 20.7 | 23.3 | 20.5 | 23.0 |
| New R-value (%) | 18.0 | 17.3 | 19.4 | 22.0 |
| Old Rfree-value (%) | 26.0 | 30.0 | 29.3 | 28.3 |
| New Rfree-value (%) | 23.0 | 25.7 | 27.7 | 29.0 |
| RMSD | ||||
| Old bond lengths (Å) | 0.02 | 0.02 | 0.02 | 0.01 |
| New bond lengths (Å) | 0.018 | 0.011 | 0.011 | 0.010 |
| Old bond angles (deg.) | 2.2 | 2.0 | 1.7 | 1.6 |
| New bond angles (deg.) | 1.93 | 1.65 | 1.56 | 1.49 |
| Subunit A average B-factors | ||||
| Old B-values (Å2) | 29.6 | 41.1 | 45.2 | 24.8 |
| New B-values (Å2) | 29.6 | 37.9 | 52.8 | 23.6 |
| Compounds (occupancy) | SO4 | ADP, XPO | ZD, XPO | Folate (0.75) |
| Old B-values (Å2) | 52.3 | 51.0, 67.6 | 73.8, 48.2 | 71.9 |
| Compounds (occupancy) | SO4 | ADP, XPO | ADP(0.6), ZD9(0.4), XPO(0.4) | |
| New B-values (Å2) | 36.4 | 32.2, 44.5 | 67.7, 70.5, 76.8 | 50.2 |
| Subunit B average B-factors | ||||
| Old B-values (Å2) | 49.9 | 36.8 | 67.8 | 50.6 |
| New B-values (Å2) | 50.5 | 34.7 | 74.8 | 55.6 |
| Compounds (occupancy) | SO4 | ADP, XPO | ||
| Old B-values (Å2) | 63.4 | 51.2, 59.5 | ||
| Compounds (occupancy) | SO4 | ADP, XPO | ADP(0.6) | |
| New B-values (Å2) | 67.5 | 31.8, 43.3 | 70.8 | |
| New PDB code | 4IOJ | 4IOK | 4IOL | 4IOM |