Table 1.
X-Ray Data Collection and Refinement Statistics
| Ligand | XL-413 | ADP-BeF3− | ATPγS-S40-MCM2(33–47) |
|---|---|---|---|
| PDB accession code | 6YA6 | 6YA8 | 6YA7 |
| Data Collectiona | |||
| Wavelength (Å) | 1.0332 | 0.97957 | 0.97625 |
| Space group | P41212 | P41212 | P41212 |
| Unit cell parameters | |||
| a, b, c (Å) | 61.64, 61.64, 233.91 | 61.15, 61.15, 235.44 | 62.28, 62.28, 234.79 |
| α, β, γ (o) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| No. of crystals used | 1 | 1 | 1 |
| Resolution (Å) | 59.61–1.44 (1.491–1.44) | 58.86–1.79 (1.84–1.79) | 60.2–1.67 (1.71–1.67) |
| No. of reflections | |||
| Measured | 750,955 | 493,033 | 665,579 |
| Unique | 82,613 | 43,037 | 54,941 |
| Completeness (%) | 99.6 (95.7) | 99.1 (90.2) | 99.96 (99.8) |
| Multiplicity | 9.1 (6.4) | 11.5 (7.2) | 12.1 (8.5) |
| <I/σ(I)> | 26.4 (2.7) | 23.6 (2.8) | 19.4 (3.3) |
| Rmerge | 0.049 (0.584) | 0.067 (0.614) | 0.098 (0.724) |
| CC1/2 | 1.000 (0.77) | 0.999 (0.817) | 0.999 (0.81) |
| Refinement Statistics | |||
| Resolution range (Å) | 42.85–1.44 | 48.24–1.79 | 58.7–1.67 |
| No. of reflections | |||
| Total | 82,484 | 42,929 | 54,918 |
| Free | 4,139 | 2,208 | 2,739 |
| Rwork/Rfree | 0.1666/0.1933 | 0.1619/0.1937 | 0.1562/0.1852 |
| No. of atoms: | |||
| Total | 4,072 | 3,917 | 4,135 |
| Protein | 3,569 | 3,580 | 3,733 |
| Ligands | 39 | 35 | 36 |
| Solvent | 464 | 302 | 366 |
| RMSDs from ideal | |||
| Bond lengths (Å) | 0.006 | 0.007 | 0.010 |
| Bond angles (o) | 0.87 | 0.88 | 1.15 |
| Average B factor (Å2) | 20.95 | 26.57 | 25.08 |
| Clashscoreb | 1.66 | 2.49 | 3.99 |
| Favored rotamersb | 98.22 | 97.22 | 97.08 |
| Ramachandran plot (%)b | |||
| Favored | 97.70 | 98.14 | 97.79 |
| Disallowed | 0.23 | 0 | 0 |
a
Values in parentheses correspond to the highest-resolution bin.
b
Analyzed using MolProbity (http://molprobity.biochem.duke.edu/).