Table 1. Summary of diffraction data collection and refinement statistics of HSA–Myr-2S-cPA and ESA–Myr-2S-cPA complexes.
Values in parentheses correspond to the last resolution shell. a Rmerge=ΣhΣj | Ihj − <Ih> | / ΣhΣj Ihj, where Ihj is the intensity of observation j of reflection h. b R=Σh | | Fo| − | Fc| | / Σh | Fo| for all reflections, where Fo and Fc are observed and calculated structure factors respectively. Rfree is calculated analogously for the test reflections, randomly selected and excluded from the refinement. c ADP: atomic displacement parameter.
| Structure | HSA–Myr-2S-cPA | ESA–Myr-2S-cPA |
|---|---|---|
| Data collection | ||
| Radiation source | BESSY BL.14.2, Berlin | BESSY BL.14.2, Berlin |
| Wavelength (Å) | 0.9184 | 0.9184 |
| Temperature (K) | 100 | 100 |
| Space group | P1 | P61 |
| Unit cell parameters | ||
| a, b, c (Å) | 37.9, 85.2, 96.3 | 93.9, 93.9, 141.8 |
| α, β, γ (°) | 105.5, 89.8, 101.3 | 90.0, 90.0, 120.0 |
| Oscillation range (°) | 0.3 | 0.4 |
| Resolution (Å) | 46.35–2.26 (2.40–2.26) | 50–2.48 (2.58–2.48) |
| Reflections collected/unique | 98215/49652 | 115255/24973 |
| Completeness (%) | 93.5 (90.1) | 99.6 (99.4) |
| Multiplicity | 2.0 | 4.6 |
| Rmergea (%) | 5.0 (36.9) | 8.8 (88.1) |
| <I/σ(I)> | 12.4 (2.3) | 14.5 (2.1) |
| Refinement | ||
| Rfree reflections | 1012 | 1012 |
| No. of atoms (non-H) protein/ligand/solvent | 9274/195/310 | 4575/57/99 |
| Rwork/Rfreeb (%) | 20.7 (25.3) | 17.3 (22.9) |
| Mean ADPc (Å2) | 46.2 | 55.7 |
| R.M.S.D. from ideal geometry | ||
| Bond lengths (Å) | 0.019 | 0.020 |
| Bond angles (o) | 1.9 | 1.8 |
| Ramachandran statistics (%) | ||
| Favoured/allowed/outliers | 95/5/0 | 96/4/0 |
| PDB code | 5ID7 | 5ID9 |