Browse by MODEL: Ab initio only

SASDQY4 – DNA-binding protein from starved cells: DgrDpsWT + 24 Zn2+ in 50 mM MOPS pH 7.0, 230 mM NaCl, 5 mM EDTA

DNA protection during starvation, DPS (Ferritin superfamily) experimental SAS data
GASBOR model
Sample: DNA protection during starvation, DPS (Ferritin superfamily) dodecamer, 270 kDa Deinococcus grandis protein
Buffer: 50 mM MOPS, 230 mM NaCl, 5 mM EDTA, pH: 7
Experiment: SAXS data collected at EMBL P12, PETRA III on 2021 Nov 8
Controlled modulation of the dynamics of the Deinococcus grandis Dps N-terminal tails by divalent metals. Protein Sci :e4567 (2023)
Guerra JPL, Blanchet CE, Vieira BJC, Waerenborgh JC, Jones NC, Hoffmann SV, Pereira AS, Tavares P
RgGuinier 4.5 nm
Dmax 19.5 nm
VolumePorod 453 nm3

SASDMT7 – Lanthionine synthetase C-like protein (MadC)

Lanthionine synthetase C-like protein experimental SAS data
GASBOR model
Sample: Lanthionine synthetase C-like protein monomer, 50 kDa Clostridium sp. Maddingley … protein
Buffer: 50 mM HEPES, 500 mM NaCl, pH: 8
Experiment: SAXS data collected at Xenocs Xeuss 2.0 Q-Xoom, Center for Structural Studies, Heinrich-Heine-University on 2019 Nov 28
The structure of MadC from Clostridium maddingley reveals new insights into class I lanthipeptide cyclases Frontiers in Microbiology 13 (2023)
Knospe C, Kamel M, Spitz O, Hoeppner A, Galle S, Reiners J, Kedrov A, Smits S, Schmitt L
RgGuinier 2.3 nm
Dmax 7.8 nm
VolumePorod 78 nm3

SASDWA7 – Dihydroneopterin aldolase from H.pylori (HpDHNA:Pterin)

Dihydroneopterin aldolase experimental SAS data
DAMMIN model
Sample: Dihydroneopterin aldolase tetramer, 55 kDa Helicobacter pylori (strain … protein
Buffer: 25 mM Tris-HCl pH 7.5 and 150 mM NaCl, pH: 7.5
Experiment: SAXS data collected at 12-ID-B SAXS/WAXS, Advanced Photon Source (APS), Argonne National Laboratory on 2019 Apr 5
Structure of Helicobacter pylori dihydroneopterin aldolase suggests a fragment-based strategy for isozyme-specific inhibitor design. Curr Res Struct Biol 5:100095 (2023)
Shaw GX, Fan L, Cherry S, Shi G, Tropea JE, Ji X
RgGuinier 2.5 nm
Dmax 7.3 nm
VolumePorod 77 nm3

SASDPW2 – mTIP60-Ba (metal-ion induced 60-mer complex of TIP60 (K67E) mutant with barium ions)

TIP60 (K67E) mutant (metal-ion induced 60-mer complex with barium ions)Barium ion experimental SAS data
DAMMIN model
Sample: TIP60 (K67E) mutant (metal-ion induced 60-mer complex with barium ions), 1066 kDa Artificial protein protein
Barium ion 0, 8 kDa
Buffer: 25 mM HEPES, 100 mM NaCl, 5% glycerol, 5 mM BaCl2, pH: 8
Experiment: SAXS data collected at BL-10C, Photon Factory (PF), High Energy Accelerator Research Organization (KEK) on 2021 May 23
Reversible Assembly of an Artificial Protein Nanocage Using Alkaline Earth Metal Ions. J Am Chem Soc (2022)
Ohara N, Kawakami N, Arai R, Adachi N, Moriya T, Kawasaki M, Miyamoto K
RgGuinier 9.6 nm
Dmax 21.8 nm

SASDPX2 – TIP60 (K67E) mutant (dimer) with EDTA

TIP60 (K67E) mutant with EDTA experimental SAS data
DAMMIN model
Sample: TIP60 (K67E) mutant with EDTA dimer, 36 kDa Artificial protein protein
Buffer: 25 mM HEPES, 100 mM NaCl, 1 mM EDTA, 5% glycerol, pH: 8
Experiment: SAXS data collected at BL-10C, Photon Factory (PF), High Energy Accelerator Research Organization (KEK) on 2021 May 23
Reversible Assembly of an Artificial Protein Nanocage Using Alkaline Earth Metal Ions. J Am Chem Soc (2022)
Ohara N, Kawakami N, Arai R, Adachi N, Moriya T, Kawasaki M, Miyamoto K
RgGuinier 3.7 nm
Dmax 12.0 nm

SASDPY2 – SARS-CoV-2 non-structural protein 7-8 (nsp7-8) polyprotein monomer

Replicase polyprotein 1ab experimental SAS data
DAMMIF model
Sample: Replicase polyprotein 1ab monomer, 31 kDa Severe acute respiratory … protein
Buffer: 50 mM Tris, 500 mM NaCl, 5% glycerol, and 1 mM TCEP, pH: 8
Experiment: SAXS data collected at BioCAT 18ID, Advanced Photon Source (APS), Argonne National Laboratory on 2020 Oct 15
Biochemical and structural insights into SARS-CoV-2 polyprotein processing by Mpro. Sci Adv 8(49):eadd2191 (2022)
Yadav R, Courouble VV, Dey SK, Harrison JJEK, Timm J, Hopkins JB, Slack RL, Sarafianos SG, Ruiz FX, Griffin PR, Arnold E
RgGuinier 2.5 nm
Dmax 8.8 nm
VolumePorod 50 nm3

SASDP23 – SARS-CoV-2 non-structural protein 7-11 (nsp7-11) polyprotein monomer

Replicase polyprotein 1a experimental SAS data
DAMMIF model
Sample: Replicase polyprotein 1a monomer, 60 kDa Severe acute respiratory … protein
Buffer: 20 mM HEPES, 10% glycerol, 500 mM NaCl, 5 mM DTT, pH: 7.5
Experiment: SAXS data collected at BioCAT 18ID, Advanced Photon Source (APS), Argonne National Laboratory on 2021 Nov 14
Biochemical and structural insights into SARS-CoV-2 polyprotein processing by Mpro. Sci Adv 8(49):eadd2191 (2022)
Yadav R, Courouble VV, Dey SK, Harrison JJEK, Timm J, Hopkins JB, Slack RL, Sarafianos SG, Ruiz FX, Griffin PR, Arnold E
RgGuinier 3.5 nm
Dmax 15.6 nm
VolumePorod 102 nm3

SASDMG9 – Multidrug resistance operon repressor (MexR) of the MexAB-OprM multidrug efflux pump operon of Pseudomonas aeruginosa

Multidrug resistance operon repressor experimental SAS data
DAMFILT model
Sample: Multidrug resistance operon repressor dimer, 32 kDa Pseudomonas aeruginosa protein
Buffer: 20mM HEPES, 150mM NaCl, 10mM DTT, 1% v/v glycerol, pH: 7.1
Experiment: SAXS data collected at EMBL P12, PETRA III on 2020 Nov 23
Small-angle X-ray and neutron scattering of MexR and its complex with DNA supports a conformational selection binding model Biophysical Journal (2022)
Caporaletti F, Pietras Z, Morad V, Mårtensson L, Gabel F, Wallner B, Martel A, Sunnerhagen M
RgGuinier 2.3 nm
Dmax 7.7 nm
VolumePorod 56 nm3

SASDQ48 – Minimal proline dehydrogenase domain of proline utilization A (SmPutADeltaAlpha2) 1.1 mg/mL

Minimal proline dehydrogenase domain of proline utilization A (design #2) experimental SAS data
OTHER model
Sample: Minimal proline dehydrogenase domain of proline utilization A (design #2) dimer, 87 kDa Sinorhizobium meliloti protein
Buffer: 25 mM HEPES pH 7.6, 150 mM NaCl, and 1mM TCEP, pH: 7.6
Experiment: SAXS data collected at 12.3.1 (SIBYLS), Advanced Light Source (ALS) on 2022 Apr 12
Structure-based engineering of minimal Proline dehydrogenase domains for inhibitor discovery. Protein Eng Des Sel (2022)
Bogner AN, Ji J, Tanner JJ
RgGuinier 2.7 nm
Dmax 9.5 nm
VolumePorod 102 nm3

SASDQ58 – Minimal proline dehydrogenase domain of proline utilization A (SmPutADeltaAlpha2) 2.3 mg/mL

Minimal proline dehydrogenase domain of proline utilization A (design #2) experimental SAS data
OTHER model
Sample: Minimal proline dehydrogenase domain of proline utilization A (design #2) dimer, 87 kDa Sinorhizobium meliloti protein
Buffer: 25 mM HEPES pH 7.6, 150 mM NaCl, and 1mM TCEP, pH: 7.6
Experiment: SAXS data collected at 12.3.1 (SIBYLS), Advanced Light Source (ALS) on 2022 Apr 12
Structure-based engineering of minimal Proline dehydrogenase domains for inhibitor discovery. Protein Eng Des Sel (2022)
Bogner AN, Ji J, Tanner JJ
RgGuinier 2.9 nm
Dmax 9.7 nm
VolumePorod 102 nm3