TABLE 2.
SAXS data and refinement parameters
| Data collection parameters | Rv2466c reduced | Rv2466c C19S | Rv2466c C22S | Rv2466c oxidized | Rv2466c H99A |
|---|---|---|---|---|---|
| Instrument | Beamline P12 (Petra-3) | Beamline P12 (Petra-3) | Beamline P12 (Petra-3) | Beamline P12 (Petra-3) | Beamline P12 (Petra-3) |
| Wavelength (Å) | 1.5 | 1.5 | 1.5 | 1.5 | 1.5 |
| S range (Å−1)a | 0.007–0.370 | 0.008–0.322 | 0.014–0.307 | 0.009–0.370 | 0.015–0.316 |
| Exposure time (s) | 1 | 1 | 1 | 1 | 1 |
| Concentration range (mg ml−1) | 1–10 | 1–10 | 1–10 | 1–10 | 1–10 |
| Temperature (K) | 283 | 283 | 283 | 283 | 283 |
| Structural parametersb | |||||
| I(0) (cm−1) (from P(r)) | 37.43(1) | 35.99(1) | 37.72(1) | 38.52(1) | 37.60(1) |
| Rg (Å) (from P(r)) | 25.7(1) | 25.4(1) | 25.7(1) | 27.2(1) | 26.4(1) |
| I(0) (cm−1) (from Guinier) | 37.65(7) | 35.91(2) | 37.62(5) | 38.5(1) | 37.57(3) |
| RR (Å) (from Guinier) | 24.2(7) | 25.0(7) | 25.5(7) | 27(1) | 26.2(8) |
| Dmax (Å) | 81.0 | 81.3 | 84.9 | 90.0 | 89.5 |
| Porod volume estimate (Å3) | 79,400 | 73,400 | 73,800 | 76,700 | 76,800 |
| Dry volume calculated from sequence (Å3) | 27,900 | 27,900 | 27,900 | 27,900 | 27,900 |
| Ab initio modeling (χ2 value) | 0.973(1) | 1.179(7) | 0.890(3) | 0.747(1) | 0.965(1) |
| Average NSD between clusters | 0.91(2) | 0.8(1) | 0.86c | 0.9(2) | 0.89c |
| Average NSD within clusters | 0.6(1) | 0.6(1) | 0.58(1) | 0.59(8) | 0.61(8) |
| Molecular mass determinationd | |||||
| Molecular mass (from I(0)) (kDa) | 45(3) | 43(3) | 45(3) | 46(3) | 45(3) |
| Calculated monomeric from sequence (kDa) | 23.1 | 23.1 | 23.1 | 23.1 | 23.1 |
| Software employed | |||||
| Primary data reduction | SASFLOW | SASFLOW | SASFLOW | SASFLOW | SASFLOW |
| Data processing | PRIMUS | PRIMUS | PRIMUS | PRIMUS | PRIMUS |
| Ab initio analysis | DAMMIF | DAMMIF | DAMMIF | DAMMIF | DAMMIF |
| Validation and averaging | DAMAVER | DAMAVER | DAMAVER | DAMAVER | DAMAVER |
| Rigid-body modeling | SASREF | SASREF | SASREF | SASREF | SASREF |
| Computation of model intensities | CRYSOL | CRYSOL | CRYSOL | CRYSOL | CRYSOL |
a S-range used for calculation of P(r) function and ab initio modeling.
b Values in parentheses are estimated errors approximated to the last decimal place.
c Two clusters have been identified, thus no standard deviation reported.
d Molecular mass estimated by calculation of I(0) and comparison against bovine serum albumin.