Table 1.
Data collection and refinement statistics
| Criterion | PDB ID 4HLY (complex) | PDB ID 4HLX (apo) |
|---|---|---|
| X-ray source | NSRRC BL13C1 | NSRRC BL13B1 |
| Wavelength (Å) | 0.96722 | 0.96722 |
| Space group | P1 | F222 |
| Unit cell parameters | a = b = 38.5 Å, c = 48.6 Å | a = 65.8 Å b = 128.8 Å, c = 228.5 Å |
| α = 91.3°, β = 88.5°, γ = 63.1° | α = β = γ = 90° | |
| Resolution range (Å) | 50.00-1.48 (1.53-1.48)a | 23.29 - 2.38 (2.46 - 2.38)b |
| Total reflections | 1326707 | 481953 |
| Unique reflections | 41661 | 18285 |
| Multiplicity | 3.8 (3.8)a | 6.6 (6.7)b |
| Rsymc | 0.052 (0.507)a | 0.119 (0.414)b |
| I/σ(I) | 21.29 (2.30)a | 9.43 (4.29)b |
| Completeness (%) | 94.7 (92.8)a | 92.58 (99.33)b |
| Refinement statistics | ||
| Rfactord/Rfree e(%) | 17.2/21.0 | 25.1/28.6 |
| Non-hydrogen atoms | 2267 | 6492 |
| Protein residues | 212 | 397 |
| DNA bases | 24 | 0 |
| Solvent molecules | 232 | 117 |
| RMSD bonds (Å) | 0.0296 | 0.002 |
| RMSD angles (°) | 3.52 | 0.57 |
| Ramachandran quality plot | ||
| In preferred region (%) | 97.6 | 96.6 |
| In allowed regions (%) | 2.4 | 3.4 |
| Outliers (%) | 0 | 0 |
aValues within parentheses represent the highest resolution shell (1.53–1.48 Å).
bValues within parentheses represent the highest resolution shell (2.46–2.38 Å).
cRsym = 100 × ∑(|Ij − [I]|)/ ∑(|I|), where the sum is calculated over all observations of a measured reflection (Ij), and [I] is the mean intensity of all the measured observations (Ij).
dRfactor = 100 × ∑(|F0| − |Fc|)/ ∑(|F0|), where F0 and Fc are the observed and calculated structure factors, respectively.
eRfree is equivalent to Rfactor, but where 5% of the measured reflections have been excluded from refinement and set aside for cross validation.