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SASDLF2 – Pro-CPG2-1 (pro-enzyme design 1 of circular permutant Carboxypeptidase G2-CP-N89-K177A)

Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 1 experimental SAS data
ROSETTA model
Sample: Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 1 dimer, 100 kDa Pseudomonas sp. (strain … protein
Buffer: 50 mM Tris, 100 mM NaCl, pH: 7.4
Experiment: SAXS data collected at 12.3.1 (SIBYLS), Advanced Light Source (ALS) on 2018 May 8
Massively parallel, computationally guided design of a proenzyme. Proc Natl Acad Sci U S A 119(15):e2116097119 (2022)
Yachnin BJ, Azouz LR, White RE 3rd, Minetti CASA, Remeta DP, Tan VM, Drake JM, Khare SD
RgGuinier 3.6 nm
Dmax 12.4 nm
VolumePorod 125 nm3

SASDLG2 – Pro-CPG2-1 (pro-enzyme design 1 of circular permutant Carboxypeptidase G2-CP-N89-K177A) with Methotrexate

MethotrexatePro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 1 experimental SAS data
ROSETTA model
Sample: Methotrexate dimer, 1 kDa
Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 1 dimer, 100 kDa Pseudomonas sp. (strain … protein
Buffer: 50 mM Tris, 100 mM NaCl, pH: 7.4
Experiment: SAXS data collected at 12.3.1 (SIBYLS), Advanced Light Source (ALS) on 2018 May 8
Massively parallel, computationally guided design of a proenzyme. Proc Natl Acad Sci U S A 119(15):e2116097119 (2022)
Yachnin BJ, Azouz LR, White RE 3rd, Minetti CASA, Remeta DP, Tan VM, Drake JM, Khare SD
RgGuinier 3.5 nm
Dmax 12.2 nm
VolumePorod 123 nm3

SASDLH2 – Pro-CPG2-2 (pro-enzyme design 2 of circular permutant Carboxypeptidase G2-CP-N89-K177A)

Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 2 experimental SAS data
ROSETTA model
Sample: Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 2 dimer, 100 kDa Pseudomonas sp. (strain … protein
Buffer: 50 mM Tris, 100 mM NaCl, pH: 7.4
Experiment: SAXS data collected at 12.3.1 (SIBYLS), Advanced Light Source (ALS) on 2018 May 8
Massively parallel, computationally guided design of a proenzyme. Proc Natl Acad Sci U S A 119(15):e2116097119 (2022)
Yachnin BJ, Azouz LR, White RE 3rd, Minetti CASA, Remeta DP, Tan VM, Drake JM, Khare SD
RgGuinier 3.7 nm
Dmax 12.5 nm
VolumePorod 126 nm3

SASDLJ2 – Pro-CPG2-2 (pro-enzyme design 2 of circular permutant Carboxypeptidase G2-CP-N89-K177A) with Methotrexate

MethotrexatePro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 2 experimental SAS data
ROSETTA model
Sample: Methotrexate dimer, 1 kDa
Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 2 dimer, 100 kDa Pseudomonas sp. (strain … protein
Buffer: 50 mM Tris, 100 mM NaCl, pH: 7.4
Experiment: SAXS data collected at 12.3.1 (SIBYLS), Advanced Light Source (ALS) on 2018 May 8
Massively parallel, computationally guided design of a proenzyme. Proc Natl Acad Sci U S A 119(15):e2116097119 (2022)
Yachnin BJ, Azouz LR, White RE 3rd, Minetti CASA, Remeta DP, Tan VM, Drake JM, Khare SD
RgGuinier 3.5 nm
Dmax 12.1 nm
VolumePorod 125 nm3

SASDLK2 – Pro-CPG2-3 (pro-enzyme design 3 of circular permutant Carboxypeptidase G2-CP-N89-K177A)

Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 3 experimental SAS data
ROSETTA model
Sample: Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 3 dimer, 100 kDa Pseudomonas sp. (strain … protein
Buffer: 50 mM Tris, 100 mM NaCl, pH: 7.4
Experiment: SAXS data collected at 12.3.1 (SIBYLS), Advanced Light Source (ALS) on 2018 May 8
Massively parallel, computationally guided design of a proenzyme. Proc Natl Acad Sci U S A 119(15):e2116097119 (2022)
Yachnin BJ, Azouz LR, White RE 3rd, Minetti CASA, Remeta DP, Tan VM, Drake JM, Khare SD
RgGuinier 3.7 nm
Dmax 13.0 nm
VolumePorod 127 nm3

SASDLL2 – Pro-CPG2-3 (pro-enzyme design 3 of circular permutant Carboxypeptidase G2-CP-N89-K177A) with Methotrexate

MethotrexatePro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 3 experimental SAS data
ROSETTA model
Sample: Methotrexate dimer, 1 kDa
Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 3 dimer, 100 kDa Pseudomonas sp. (strain … protein
Buffer: 50 mM Tris, 100 mM NaCl, pH: 7.4
Experiment: SAXS data collected at 12.3.1 (SIBYLS), Advanced Light Source (ALS) on 2018 May 8
Massively parallel, computationally guided design of a proenzyme. Proc Natl Acad Sci U S A 119(15):e2116097119 (2022)
Yachnin BJ, Azouz LR, White RE 3rd, Minetti CASA, Remeta DP, Tan VM, Drake JM, Khare SD
RgGuinier 3.5 nm
Dmax 12.3 nm
VolumePorod 125 nm3

SASDLM2 – Pro-CPG2-1-Disulfide (pro-enzyme design 1 disulfide variant of circular permutant Carboxypeptidase G2-CP-N89-K177A)

Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 1 Disulfide Variant experimental SAS data
ROSETTA model
Sample: Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 1 Disulfide Variant dimer, 96 kDa Pseudomonas sp. (strain … protein
Buffer: 50 mM Tris, 100 mM NaCl, pH: 7.4
Experiment: SAXS data collected at 12.3.1 (SIBYLS), Advanced Light Source (ALS) on 2018 Dec 6
Massively parallel, computationally guided design of a proenzyme. Proc Natl Acad Sci U S A 119(15):e2116097119 (2022)
Yachnin BJ, Azouz LR, White RE 3rd, Minetti CASA, Remeta DP, Tan VM, Drake JM, Khare SD
RgGuinier 3.6 nm
Dmax 12.6 nm
VolumePorod 120 nm3

SASDLN2 – Pro-CPG2-1-Disulfide (pro-enzyme design 1 disulfide variant of circular permutant Carboxypeptidase G2-CP-N89-K177A) with Methotrexate

MethotrexatePro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 1 Disulfide Variant experimental SAS data
ROSETTA model
Sample: Methotrexate dimer, 1 kDa
Pro-Carboxypeptidase G2 (circular permutant CP-N89) K177A Design 1 Disulfide Variant dimer, 96 kDa Pseudomonas sp. (strain … protein
Buffer: 50 mM Tris, 100 mM NaCl, pH: 7.4
Experiment: SAXS data collected at 12.3.1 (SIBYLS), Advanced Light Source (ALS) on 2018 Dec 6
Massively parallel, computationally guided design of a proenzyme. Proc Natl Acad Sci U S A 119(15):e2116097119 (2022)
Yachnin BJ, Azouz LR, White RE 3rd, Minetti CASA, Remeta DP, Tan VM, Drake JM, Khare SD
RgGuinier 3.5 nm
Dmax 12.3 nm
VolumePorod 125 nm3

SASDNH3 – HIV-1 reverse transcriptase L289K mutation at 1 mg/mL

Gag-Pol polyprotein (HIV-1 reverse transcriptase C38V/C280S, L289K truncated to 1 - 556) experimental SAS data
Gag-Pol polyprotein (HIV-1 reverse transcriptase C38V/C280S, L289K truncated to 1 - 556) Kratky plot
Sample: Gag-Pol polyprotein (HIV-1 reverse transcriptase C38V/C280S, L289K truncated to 1 - 556) monomer, 65 kDa Human immunodeficiency virus … protein
Buffer: 50 mM Bis-Tris pH 6.8, 100 mM NaCl, 1% glycerol, 0.02% w/v NaN3, pH: 6.8
Experiment: SAXS data collected at 12-ID-B SAXS/WAXS, Advanced Photon Source (APS), Argonne National Laboratory on 2019 Jun 20
Relative domain orientation of the L289K HIV ‐1 reverse transcriptase monomer Protein Science 31(5) (2022)
Xi Z, Ilina T, Guerrero M, Fan L, Sluis‐Cremer N, Wang Y, Ishima R
RgGuinier 3.2 nm
Dmax 10.7 nm
VolumePorod 91 nm3

SASDNJ3 – HIV-1 reverse transcriptase L289K mutation at 2 mg/mL

Gag-Pol polyprotein (HIV-1 reverse transcriptase C38V/C280S, L289K truncated to 1 - 556) experimental SAS data
Gag-Pol polyprotein (HIV-1 reverse transcriptase C38V/C280S, L289K truncated to 1 - 556) Kratky plot
Sample: Gag-Pol polyprotein (HIV-1 reverse transcriptase C38V/C280S, L289K truncated to 1 - 556) monomer, 65 kDa Human immunodeficiency virus … protein
Buffer: 50 mM Bis-Tris pH 6.8, 100 mM NaCl, 1% glycerol, 0.02% w/v NaN3, pH: 6.8
Experiment: SAXS data collected at 12-ID-B SAXS/WAXS, Advanced Photon Source (APS), Argonne National Laboratory on 2019 Jun 20
Relative domain orientation of the L289K HIV ‐1 reverse transcriptase monomer Protein Science 31(5) (2022)
Xi Z, Ilina T, Guerrero M, Fan L, Sluis‐Cremer N, Wang Y, Ishima R
RgGuinier 3.2 nm
Dmax 10.8 nm
VolumePorod 91 nm3