Table 2. Refinement and model statistics.
Values in parentheses indicate the values for the highest of 20 resolution shells.
| Ligand | Dephospho-CoA | Partial CoA |
|---|---|---|
| Resolution range (Å) | 50–2.1 (2.18–2.10) | 50–1.6 (1.66–1.60) |
| Rcryst | 0.202 (0.204) | 0.192 (0.229) |
| Rfree† | 0.242 (0.315) | 0.207 (0.266) |
| R.m.s.d. bonds (Å) | 0.015 | 0.008 |
| R.m.s.d. angles (°) | 1.463 | 1.193 |
| Protein atoms | 1254 | 1360 |
| Nonprotein atoms | 155 | 192 |
| Mean B factor (Å2) | 30.0 | 15.1 |
| Ligand B factor (Å2) | 33.2 | 14.5 |
| Residues in favored region (%) | 98.7 | 99.4 |
| Residues in allowed region (%) | 100 | 100 |
| MolProbity score [percentile] | 1.36 [99th] | 1.47 [90th] |
| PDB code | 3pxu | 3k9w |
†
R
free = 
. The free R factor was calculated using 5% of the reflections omitted from the refinement (Winn et al., 2011 ▶).