Table 1.
Crystallographic Data and Refinement Statistics.
| PDB ID | 7KI3 |
|---|---|
| Wavelength (Å) | 1 |
| Resolution range (Å) | 99.23–3.0 (3.107–3.0) |
| Space group | P 21 21 21 |
| Unit cell dimensions (Å) | 87.3133, 112.963, 207.684 |
| Total reflections | 529882 (50608) |
| Unique reflections | 41939 (4134) |
| Multiplicity | 12.6 (12.2) |
| Completeness (%) | 99.96 (99.98) |
| Mean I/sigma(I) | 12.52 (1.58) |
| Wilson B-factor | 56.68 |
| R-merge | 0.4131 (1.147) |
| R-meas | 0.4308 (1.198) |
| R-pim | 0.1208 (0.3412) |
| CC1/2 | 0.885 (0.537) |
| CC* | 0.969 (0.836) |
| Reflections used in refinement | 41923 (4133) |
| Reflections used for R-free | 2058 (203) |
| R-work | 0.2298 (0.2972) |
| R-free | 0.2686 (0.3352) |
| CC(work) | 0.876 (0.635) |
| CC(free) | 0.884 (0.681) |
| Number of non-hydrogen atoms | 14417 |
| macromolecules | 14414 |
| ligands | 3 |
| Protein residues | 1587 |
| RMSD bonds (Å) | 0.005 |
| RMSD angles (˚) | 1.05 |
| Ramachandran favored (%) | 94.22 |
| Ramachandran allowed (%) | 5.78 |
| Ramachandran outliers (%) | 0 |
| Rotamer outliers (%) | 2.57 |
| Clashscore | 4.7 |
| Average B-factor | 64.01 |
| macromolecules | 64.01 |
| ligands | 84.47 |
Numbers in parentheses represent statistics in the highest resolution shell. R-merge = (ΣhklΣj | Ihkl,j – (Ihkl)|)/(ΣhklΣiIhkl,j), where (Ihkl)is the mean of related observations of a unique reflection. R-meas = (Σhkl (n/(n−1)1/2 Σnj=1 | Ihkl,j – (Ihkl)|)/(ΣhklΣiIhkl,j). R-pim = (Σhkl (1/(n-1)1/2 Σnj=1 | Ihkl,j – (Ihkl)|)/(ΣhklΣiIhkl,j). R-work and R-free = ΣΠFo | − |FcΠ/Σ | Fo | × 100 for 95% of recorded data (R-work) or 5% of data (R-free). CC, correlation coefficient; RMSD, root-mean-square deviation.