TABLE 1.
Data collection and model refinement statistics
Values in parenthesis are for highest resolution shell.
| Parameter | MIF-P425 complex basic |
|---|---|
| Data collection | |
| Space group | P212121 |
| Unit-cell parameters | a = 67.83, b = 67.88, c = 86.63 Å |
| Resolution limits (Å) | 30.35 to 1.73 Å (1.82 to 1.73 Å) |
| 〈I/σ(I)〉 | 12.7 (1.5) |
| No. of reflections | 163,225 (2,859) |
| No. of unique reflections | 37,365 (2,354) |
| Multiplicity | 4.3 (1.2) |
| Rmergea | 7.1% (35.2%) |
| Completeness | 89.3% (39.4%) |
| Refinement | |
| Resolution | 30–1.8 (1.85–1.80) |
| Completeness (%) | 95.95 (61.53) |
| Rcrystb/Rfreec | 15.4/19.4 (22.5/27.1) |
| Correlation coefficient | |
| Fo − Fc | 0.965 |
| Fo − Fc (free) | 0.942 |
| Root mean square deviation | |
| Bond lengths | 0.023 Å |
| Bond angles | 2.211° |
| Model composition | |
| Monomers | 3 |
| Residues | 114 |
| Waters | 314 |
| Ligands/heteroatoms | |
| P425 (code Y0X) | 1 |
| Glycerol | 9 |
| Ethylene glycol | 2 |
| Isopropyl alcohol | 2 |
| Sulfate ions | 2 |
| Sodium | 4 |
| Ramachandran | |
| Preferred regions | 100% |
| Outliers | 0% |
a Rmerge = Shkl Si|Ii(hkl) − (I(hkl))|/Shkl Si Ii(hkl), where Ii(hkl) and (I(hkl)) are the intensity of measurement of I and the mean intensity of the reflection with indices hkl, respectively.
b Rcryst = S‖Fo| − |Fc‖/S|Fo|, where Fo is the observed and Fc is the calculated structure factor amplitudes.
c Rfree set uses 5% of randomly chosen reflections.