Table 2.
Crystallographic data on SPS-1
| Data Collection | |
| Beamline | ALS 4.2.2 |
| Wavelength (Å) | 1.0000 |
| Space group | P 43 21 2 |
| a, b, c (Å) | 73.60, 73.60, 108.78 |
| α, β, γ (°) | 90, 90, 90 |
| Resolution rangea (Å) | 34.86 – 1.70 (1.76 – 1.70) |
| Reflectionsa | 157,508 (6,969) |
| Unique Reflectionsa | 33,588 (3290) |
| Completenessa (%) | 99.95 (100.00) |
| Wilson B-factor (Å2) | 19.5 |
| CC1/2a | 99.5 (70.5) |
| Refinement | |
| Number of reflectionsa | 33,588 (3,290) |
| PDB ID | 6CQS |
| Rwork / Rfree | 0.176 / 0.194 |
| Number of atoms (protein/water/ligands) |
1,939 / 151 / 3 |
| Average B-factor (Å2) (protein/water/ligands) |
24.9 / 32.9 / 24.5 |
| Model Quality | |
| Bond lengths rmsd (Å) | 0.010 |
| Bond angles rmsd (Å) | 1.073 |
| Ramachandran favoredb (%) | 98.75 |
| Ramachandran outliersb (%) | 0.00 |
| Poor rotamersb (%) | 0.00 |
| Clash scoreb | 0.78 |
| Clash percentileb | 99th percentile (N=819, 1.70 Å ± 0.25 Å) |
| MolProbity scoreb | 0.75 |
| MolProbity score percentileb | 100th percentile (N=9248, 1.70 Å ± 0.25 Å) |
a
Values in parentheses are for the highest resolution shell.
b
Values as determined by MolProbity v4.4 http://molprobity.biochem.duke.edu/