Table 3. MICALMO-CH SAXS Data Collection and Scattering refinement parameters.
| Data collection parameters | |||
| Instrument | Beam line SIBYL (LNBL ALS B12.3.1) | ||
| q range [Å−1] | 0.0128 - 0.3253 | ||
| Exposure times [sec] | 0.5, 1.0, 2.0, 4.0 | ||
| Concentration range (mg ml−1) | 2.0 | 4.0 | 7.0 |
| Structural parameters (from P(r)) | |||
| I(0) [cm−1] | 85.4 (80.1) | 216 (199) | 413 (398) |
| Rg (Å) [from P(r)] | 31 (31.5) | 31.7 (32.4) | 32.5(34.1) |
| Dmax [Å] | 114 | 120 | 120 |
| Porod’s volume estimate [x 103 Å3] | 116(112) | 111(103) | 107(101) |
| Dry volume calculated from sequence [Å3] | 81884 | ||
| Particle-mass estimation/method | |||
| Molecular Mass Mr/from I(0); BSA STD [Da] (Δm %)* | 55000 (−19.6%) | ||
| Molecular Mass Mr /sasmow, q < 0.2533 [Da] (Δm %)* | 71500 (4.4%) | ||
| Molecular Mass Mr/Mw = (Vc2 Rg−1/1.231)34 | 51500 | 53600 | 55000 |
| Molecular Mass/Size Exc. Chr. [Da] (Δmass %)* | 61455 (−10.2%) | ||
| Calculated Mw from sequence + FAD [Da] | 68425 | ||
| Final NSD of the ab-initio model (σ) | 0.47(0.08) | ||
| Model Rg (Å) | Fit SAXS χ2 | ||
| Sasref rigid-body solution | 30.4 | 0.98 | |
| Option 1 | 28.5 | 1.5 | |
| Option 2 | 27.5 | 2.2 | |
| Option 3 | 24.3 | 4.2 | |
| Option 4 | 26.8 | 2.8 | |
| Software employed | |||
| Primary data reduction | At the beam-line | ||
| Data processing | Scatter 2.01c | ||
| Ab-initio analysis | DAMMIN35 | ||
| Validation and averaging | Damaver (ATSAS) | ||
| Rigid-body modeling/refinement | Sasref36 | ||
| Computation of scattering profiles | FOXS42 | ||
| Three dimensional graphic representations | Chimera41,44/PyMol45 | ||
See also Supplementary Fig. S4. *Difference with respect to the theoretical mass.