Table III.
Summary of Refinement Statistics
| H6UctB·CoAa | |
|---|---|
| Resolution (Å) | 39.64–1.99 (2.01–1.99) |
| No. reflections used | 116,882 (3546) |
| Completeness (%) | 88 (81) |
| Rcrystb (%) | 19.6 (25.9) |
| Rfreec (%) | 24.3 (34.6) |
| Protein atoms | 13,206 |
| CoA atoms | 192 |
| Solvent atoms | 983 |
| R.M.S. deviations from ideality | |
| Bond lengths (Å) | 0.007 |
| Bond angles (°) | 1.04 |
| Average isotropic B factors (Å2) | |
| Main chain | 21.7 |
| Side chains | 24.7 |
| CoA | 28.4 |
| Solvent | 26.1 |
| Ramachandran plot statistics (%) | |
| Residues in favored regions | 96.96 |
| Residues in allowed regions | 2.98 |
| Outliers | 0.06 |
| MolProbity score [percentile] | 2.01 [73] |
| MolProbity clashscore [percentile] | 12.23 [71] |
a
Values in parentheses are for the outermost shell.
b
.
c
Rfree is Rcryst with a test set of 5% of the reflections excluded from refinement.