Table 1.
Diffraction data collection and phasing and refinement statistics for lufaxin
| Crystal parameters | Lufaxin-Br | Lufaxin |
|---|---|---|
| Accession numbers | PDB:8EO2 | |
| Resolution (Å) | 36-3.48 | 42-2.31 |
| Beamline | 22-ID | 22-ID |
| Wavelength (Å) | 0.9184 | 1.0000 |
| Completeness (total/high resolution shell) | 99.5/100.0 | 100.0/100.0 |
| Average redundancy (total/high resolution shell) | 3.60/3.70 | 8.7/8.0 |
| Rmerge (total/high resolution shell, %) | 3.9/5.7 | 5.7/55.3 |
| CC1/2 | 0.99/0.99 | 0.99/0.94 |
| I/sigI (total/high resolution shell) | 19.8/4.00 | 21.5/4.12 |
| Observed reflections | 68 510 | 302 907 |
| Unique reflections | 18 896 | 34 638 |
| Space group | P212121 | P212121 |
| Unit cell dimensions (Å) | ||
| a | 64.55 | 64.48 |
| b | 71.34 | 71.31 |
| c | 167.37 | 167.32 |
| α, β, γ (°) | 90 | 90 |
| No. of Br sites | 14 | |
| FOM (phenix.autosol) | 0.29 | |
| Refinement | Lufaxin model | |
| Total non H protein atoms | 4493 | |
| Total non H solvent atoms | 143 | |
| RMS deviations | ||
| Bond lengths (Å) | 0.008 | |
| Bond angles (°) | 0.90 | |
| Mean B factors (Å2) | ||
| Protein | 60.1 | |
| Solvent | 52.6 | |
| Molprobity analysis | ||
| Ramachandran plot (favored/allowed, %) | 93.9/100 | |
| Clashscore | 4.00 | |
| Rotamer outliers (%) | 0.80 | |
| Rcryst/Rfree | 0.20/0.25 |
Br, bromide ion; CC1/2, correlation coefficient 1/2; FOM, figure of merit; RMS, root mean squared.