Table 2. Refinement statistics for crystal structures of BbDHFR-TS.
Values in parentheses are for the highest of 20 resolution shells.
| PDB code | 3i3r | 3k2h | 3nrr |
|---|---|---|---|
| Resolution range (Å) | 19.69–2.35 (2.41–2.35) | 35.20–2.19 (2.25–2.19) | 19.94–1.79 (1.83–1.79) |
| No. of reflections above σ cutoff in final cycle | 47995 | 57443 | 104245 |
| Rcryst† | 0.205 | 0.192 | 0.196 |
| No. of reflections for Rfree | 2440 (181) | 2917 (183) | 5573 (364) |
| Final Rfree† | 0.251 (0.353) | 0.239 (0.263) | 0.236 (0.270) |
| Overall average B factor (Å2) | 23.3 | 16.7 | 19.8 |
| Average ligand B factor (Å2) | 37.89 | 25.26 | 23.31 |
| No. of protein atoms | 7607 | 8072 | 7965 |
| No. of ligand atoms | 2 | 280 | 329 |
| No. of solvent atoms | 253 | 727 | 1025 |
| Total No. of atoms | 7862 | 9079 | 9319 |
| Residues in favored region (%) | 96.5 | 97.3 | 98.0 |
| Residues in allowed region (%) | 99.7 | 100 | 100 |
| Residues in disallowed region (%) | 0.3 | 0.0 | 0.0 |
| MolProbity score [percentile] | 1.97 [92nd] | 1.69 [96th] | 1.36 [97th] |
†
R
cryst = 
. The free R factor was calculated using 5% of the reflections, which were omitted from the refinement (Winn et al., 2011 ▶).