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Supplemental Information

Screen Description

Structure I

Molecular Dimensions / Structure I
Created 2012-08-13.

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Structure I

    Screen Structure

    Structure I

    Well Count 96
    Number of distinct ingredients 28
    Internal diversity (score mean dist) 0.938

    Screen Composition

    2025-06-14T13:15:45.780244 image/svg+xml Matplotlib v3.10.3, https://matplotlib.org/
    ingredient type Structure I
    Buffer 62
    Organic (non-volatile) 8
    Organic (volatile) 7
    Polymer 25
    Salt 65

    Well Contents

    Buffers are shown in italics. More information about buffers.
    Primary factors are shown in bold. More information about primary factors.
    Structure I Well Contents  🔍
    WellIngredient, Concentration, Units, pHpHRecipe 1000μl
    A1
    • Calcium chloride 0.02 M -
    • Sodium acetate 0.1 M pH 4.6
    • 2-methyl-2,4-pentanediol BCC 30 v/v -
    pH 4.6
    64 μl of Sodium acetate pH 4 (1 M)
    35 μl of Sodium acetate pH 5.5 (1 M)
    10 μl of Calcium chloride (2 M)
    300 μl of 2-methyl-2,4-pentanediol BCC (100 v/v)
    590 μl of water (100 v/v)
    A2
    • Ammonium acetate 0.2 M -
    • Sodium acetate 0.1 M pH 4.6
    • Polyethylene glycol 4,000 30 w/v -
    pH 4.6
    64 μl of Sodium acetate pH 4 (1 M)
    35 μl of Sodium acetate pH 5.5 (1 M)
    200 μl of Ammonium acetate (1 M)
    600 μl of Polyethylene glycol 4,000 (50 w/v)
    100 μl of water (100 v/v)
    A3
    • Ammonium sulfate 0.2 M -
    • Sodium acetate 0.1 M pH 4.6
    • Polyethylene glycol 4,000 25 w/v -
    pH 4.6
    57 μl of Ammonium sulfate (3.5 M)
    64 μl of Sodium acetate pH 4 (1 M)
    35 μl of Sodium acetate pH 5.5 (1 M)
    500 μl of Polyethylene glycol 4,000 (50 w/v)
    342 μl of water (100 v/v)
    A4
    • Sodium acetate 0.1 M pH 4.6
    • Sodium formate 2 M -
    pH 4.6
    64 μl of Sodium acetate pH 4 (1 M)
    35 μl of Sodium acetate pH 5.5 (1 M)
    285 μl of Sodium formate (7 M)
    614 μl of water (100 v/v)
    A5
    • Sodium acetate 0.1 M pH 4.6
    • Ammonium sulfate 2 M -
    pH 4.6
    571 μl of Ammonium sulfate (3.5 M)
    64 μl of Sodium acetate pH 4 (1 M)
    35 μl of Sodium acetate pH 5.5 (1 M)
    328 μl of water (100 v/v)
    A6
    • Sodium acetate 0.1 M pH 4.6
    • Polyethylene glycol 4,000 8 w/v -
    pH 4.6
    64 μl of Sodium acetate pH 4 (1 M)
    35 μl of Sodium acetate pH 5.5 (1 M)
    160 μl of Polyethylene glycol 4,000 (50 w/v)
    740 μl of water (100 v/v)
    A7
    • Ammonium acetate 0.2 M -
    • tri-Sodium citrate 0.1 M pH 5.6
    • Polyethylene glycol 4,000 30 w/v -
    pH 5.6
    59 μl of tri-Sodium citrate pH 6.5 (1.6 M)
    200 μl of Ammonium acetate (1 M)
    3 μl of tri-Sodium citrate pH 3 (1.6 M)
    600 μl of Polyethylene glycol 4,000 (50 w/v)
    137 μl of water (100 v/v)
    A8
    • Ammonium acetate 0.2 M -
    • tri-Sodium citrate 0.1 M pH 5.6
    • 2-methyl-2,4-pentanediol BCC 30 v/v -
    pH 5.6
    59 μl of tri-Sodium citrate pH 6.5 (1.6 M)
    200 μl of Ammonium acetate (1 M)
    3 μl of tri-Sodium citrate pH 3 (1.6 M)
    300 μl of 2-methyl-2,4-pentanediol BCC (100 v/v)
    437 μl of water (100 v/v)
    A9
    • tri-Sodium citrate 0.1 M pH 5.6
    • 2-Propanol 20 v/v -
    • Polyethylene glycol 4,000 20 w/v -
    pH 5.6
    59 μl of tri-Sodium citrate pH 6.5 (1.6 M)
    200 μl of 2-Propanol (100 v/v)
    3 μl of tri-Sodium citrate pH 3 (1.6 M)
    400 μl of Polyethylene glycol 4,000 (50 w/v)
    337 μl of water (100 v/v)
    A10
    • tri-Sodium citrate 0.1 M pH 5.6
    • Ammonium di-hydrogen phosphate 1 M -
    pH 5.6
    59 μl of tri-Sodium citrate pH 6.5 (1.6 M)
    400 μl of Ammonium di-hydrogen phosphate (2.5 M)
    3 μl of tri-Sodium citrate pH 3 (1.6 M)
    537 μl of water (100 v/v)
    A11
    • Calcium chloride 0.2 M -
    • Sodium acetate 0.1 M pH 4.6
    • 2-Propanol 20 v/v -
    pH 4.6
    64 μl of Sodium acetate pH 4 (1 M)
    35 μl of Sodium acetate pH 5.5 (1 M)
    200 μl of 2-Propanol (100 v/v)
    100 μl of Calcium chloride (2 M)
    600 μl of water (100 v/v)
    A12
    • Sodium cacodylate 0.1 M pH 6.5
    • Sodium acetate 1.4 M -
    pH 6.5
    100 μl of Sodium cacodylate pH 6.5 (1 M)
    466 μl of Sodium acetate (3 M)
    433 μl of water (100 v/v)
    B1
    • tri-Sodium citrate 0.2 M -
    • Sodium cacodylate 0.1 M pH 6.5
    • 2-Propanol 30 v/v -
    pH 6.5
    100 μl of Sodium cacodylate pH 6.5 (1 M)
    300 μl of 2-Propanol (100 v/v)
    125 μl of tri-Sodium citrate (1.6 M)
    475 μl of water (100 v/v)
    B2
    • Ammonium sulfate 0.2 M -
    • Sodium cacodylate 0.1 M pH 6.5
    • Polyethylene glycol 8,000 30 w/v -
    pH 6.5
    57 μl of Ammonium sulfate (3.5 M)
    100 μl of Sodium cacodylate pH 6.5 (1 M)
    600 μl of Polyethylene glycol 8,000 (50 w/v)
    242 μl of water (100 v/v)
    B3
    • Magnesium acetate 0.2 M -
    • Sodium cacodylate 0.1 M pH 6.5
    • Polyethylene glycol 8,000 20 w/v -
    pH 6.5
    100 μl of Sodium cacodylate pH 6.5 (1 M)
    200 μl of Magnesium acetate (1 M)
    400 μl of Polyethylene glycol 8,000 (50 w/v)
    300 μl of water (100 v/v)
    B4
    • Magnesium acetate 0.2 M -
    • Sodium cacodylate 0.1 M pH 6.5
    • 2-methyl-2,4-pentanediol BCC 30 v/v -
    pH 6.5
    100 μl of Sodium cacodylate pH 6.5 (1 M)
    200 μl of Magnesium acetate (1 M)
    300 μl of 2-methyl-2,4-pentanediol BCC (100 v/v)
    400 μl of water (100 v/v)
    B5
    • Imidazole 0.1 M pH 6.5
    • Sodium acetate 1 M -
    pH 6.5
    333 μl of Sodium acetate (3 M)
    86 μl of Imidazole pH 6.2 (1 M)
    13 μl of Imidazole pH 8 (1 M)
    566 μl of water (100 v/v)
    B6
    • Sodium acetate 0.2 M -
    • Sodium cacodylate 0.1 M pH 6.5
    • Polyethylene glycol 8,000 30 w/v -
    pH 6.5
    100 μl of Sodium cacodylate pH 6.5 (1 M)
    66 μl of Sodium acetate (3 M)
    600 μl of Polyethylene glycol 8,000 (50 w/v)
    233 μl of water (100 v/v)
    B7
    • Zinc acetate 0.2 M -
    • Sodium cacodylate 0.1 M pH 6.5
    • Polyethylene glycol 8,000 18 w/v -
    pH 6.5
    200 μl of Zinc acetate (1 M)
    100 μl of Sodium cacodylate pH 6.5 (1 M)
    360 μl of Polyethylene glycol 8,000 (50 w/v)
    340 μl of water (100 v/v)
    B8
    • Calcium acetate 0.2 M -
    • Sodium cacodylate 0.1 M pH 6.5
    • Polyethylene glycol 8,000 18 w/v -
    pH 6.5
    100 μl of Sodium cacodylate pH 6.5 (1 M)
    200 μl of Calcium acetate (1 M)
    360 μl of Polyethylene glycol 8,000 (50 w/v)
    340 μl of water (100 v/v)
    B9
    • tri-Sodium citrate 0.2 M -
    • HEPES 0.1 M pH 7.5
    • 2-methyl-2,4-pentanediol BCC 30 v/v -
    pH 7.5
    48 μl of HEPES pH 8.5 (1 M)
    125 μl of tri-Sodium citrate (1.6 M)
    300 μl of 2-methyl-2,4-pentanediol BCC (100 v/v)
    51 μl of HEPES pH 6.6 (1 M)
    475 μl of water (100 v/v)
    B10
    • Magnesium chloride 0.2 M -
    • HEPES 0.1 M pH 7.5
    • 2-Propanol 30 v/v -
    pH 7.5
    300 μl of 2-Propanol (100 v/v)
    48 μl of HEPES pH 8.5 (1 M)
    100 μl of Magnesium chloride (2 M)
    51 μl of HEPES pH 6.6 (1 M)
    500 μl of water (100 v/v)
    B11
    • Calcium chloride 0.2 M -
    • HEPES 0.1 M pH 7.5
    • Polyethylene glycol 400 28 v/v -
    pH 7.5
    48 μl of HEPES pH 8.5 (1 M)
    100 μl of Calcium chloride (2 M)
    280 μl of Polyethylene glycol 400 (100 v/v)
    51 μl of HEPES pH 6.6 (1 M)
    520 μl of water (100 v/v)
    B12
    • Magnesium chloride 0.2 M -
    • HEPES 0.1 M pH 7.5
    • Polyethylene glycol 400 30 v/v -
    pH 7.5
    48 μl of HEPES pH 8.5 (1 M)
    300 μl of Polyethylene glycol 400 (100 v/v)
    100 μl of Magnesium chloride (2 M)
    51 μl of HEPES pH 6.6 (1 M)
    500 μl of water (100 v/v)
    C1
    • tri-Sodium citrate 0.2 M -
    • HEPES 0.1 M pH 7.5
    • 2-Propanol 20 v/v -
    pH 7.5
    200 μl of 2-Propanol (100 v/v)
    48 μl of HEPES pH 8.5 (1 M)
    125 μl of tri-Sodium citrate (1.6 M)
    51 μl of HEPES pH 6.6 (1 M)
    575 μl of water (100 v/v)
    C2
    • HEPES 0.1 M pH 7.5
    • Potassium Sodium tartrate 0.8 M -
    pH 7.5
    533 μl of Potassium Sodium tartrate (1.5 M)
    48 μl of HEPES pH 8.5 (1 M)
    51 μl of HEPES pH 6.6 (1 M)
    366 μl of water (100 v/v)
    C3
    • HEPES 0.1 M pH 7.5
    • Lithium sulfate 1.5 M -
    pH 7.5
    48 μl of HEPES pH 8.5 (1 M)
    51 μl of HEPES pH 6.6 (1 M)
    750 μl of Lithium sulfate (2 M)
    150 μl of water (100 v/v)
    C4
    • HEPES 0.1 M pH 7.5
    • Sodium di-hydrogen phosphate 0.8 M -
    • Potassium di-hydrogen phosphate 0.8 M -
    pH 7.5
    400 μl of Potassium di-hydrogen phosphate (2 M)
    48 μl of HEPES pH 8.5 (1 M)
    160 μl of Sodium di-hydrogen phosphate (5 M)
    51 μl of HEPES pH 6.6 (1 M)
    340 μl of water (100 v/v)
    C5
    • HEPES 0.1 M pH 7.5
    • tri-Sodium citrate 1.4 M -
    pH 7.5
    48 μl of HEPES pH 8.5 (1 M)
    875 μl of tri-Sodium citrate (1.6 M)
    51 μl of HEPES pH 6.6 (1 M)
    25 μl of water (100 v/v)
    C6
    • HEPES 0.1 M pH 7.5
    • Ammonium sulfate 2 M -
    • Polyethylene glycol 400 2 v/v -
    pH 7.5
    571 μl of Ammonium sulfate (3.5 M)
    48 μl of HEPES pH 8.5 (1 M)
    20 μl of Polyethylene glycol 400 (100 v/v)
    51 μl of HEPES pH 6.6 (1 M)
    308 μl of water (100 v/v)
    C7
    • HEPES 0.1 M pH 7.5
    • Polyethylene glycol 4,000 20 w/v -
    • 2-Propanol 10 v/v -
    pH 7.5
    100 μl of 2-Propanol (100 v/v)
    48 μl of HEPES pH 8.5 (1 M)
    400 μl of Polyethylene glycol 4,000 (50 w/v)
    51 μl of HEPES pH 6.6 (1 M)
    400 μl of water (100 v/v)
    C8
    • tris chloride BCC 0.1 M pH 8.5
    • Ammonium sulfate 2 M -
    pH 8.5
    571 μl of Ammonium sulfate (3.5 M)
    100 μl of tris chloride BCC pH 8.5 (1 M)
    328 μl of water (100 v/v)
    C9
    • Magnesium chloride 0.2 M -
    • tris chloride BCC 0.1 M pH 8.5
    • Polyethylene glycol 4,000 30 w/v -
    pH 8.5
    100 μl of Magnesium chloride (2 M)
    100 μl of tris chloride BCC pH 8.5 (1 M)
    600 μl of Polyethylene glycol 4,000 (50 w/v)
    200 μl of water (100 v/v)
    C10
    • tri-Sodium citrate 0.2 M -
    • tris chloride BCC 0.1 M pH 8.5
    • Polyethylene glycol 400 30 v/v -
    pH 8.5
    125 μl of tri-Sodium citrate (1.6 M)
    300 μl of Polyethylene glycol 400 (100 v/v)
    100 μl of tris chloride BCC pH 8.5 (1 M)
    475 μl of water (100 v/v)
    C11
    • Lithium sulfate 0.2 M -
    • tris chloride BCC 0.1 M pH 8.5
    • Polyethylene glycol 4,000 30 w/v -
    pH 8.5
    100 μl of tris chloride BCC pH 8.5 (1 M)
    600 μl of Polyethylene glycol 4,000 (50 w/v)
    100 μl of Lithium sulfate (2 M)
    200 μl of water (100 v/v)
    C12
    • Ammonium acetate 0.2 M -
    • tris chloride BCC 0.1 M pH 8.5
    • 2-Propanol 30 v/v -
    pH 8.5
    300 μl of 2-Propanol (100 v/v)
    200 μl of Ammonium acetate (1 M)
    100 μl of tris chloride BCC pH 8.5 (1 M)
    400 μl of water (100 v/v)
    D1
    • Sodium acetate 0.2 M -
    • tris chloride BCC 0.1 M pH 8.5
    • Polyethylene glycol 4,000 30 w/v -
    pH 8.5
    66 μl of Sodium acetate (3 M)
    100 μl of tris chloride BCC pH 8.5 (1 M)
    600 μl of Polyethylene glycol 4,000 (50 w/v)
    233 μl of water (100 v/v)
    D2
    • tris chloride BCC 0.1 M pH 8.5
    • Polyethylene glycol 8,000 8 w/v -
    pH 8.5
    160 μl of Polyethylene glycol 8,000 (50 w/v)
    100 μl of tris chloride BCC pH 8.5 (1 M)
    740 μl of water (100 v/v)
    D3
    • tris chloride BCC 0.1 M pH 8.5
    • Ammonium di-hydrogen phosphate 2 M -
    pH 8.5
    800 μl of Ammonium di-hydrogen phosphate (2.5 M)
    100 μl of tris chloride BCC pH 8.5 (1 M)
    100 μl of water (100 v/v)
    D4
    • Potassium Sodium tartrate 0.4 M -
    NA
    266 μl of Potassium Sodium tartrate (1.5 M)
    733 μl of water (100 v/v)
    D5
    • Ammonium di-hydrogen phosphate 0.4 M -
    NA
    160 μl of Ammonium di-hydrogen phosphate (2.5 M)
    840 μl of water (100 v/v)
    D6
    • Ammonium sulfate 0.2 M -
    • Polyethylene glycol 8,000 30 w/v -
    NA
    57 μl of Ammonium sulfate (3.5 M)
    600 μl of Polyethylene glycol 8,000 (50 w/v)
    342 μl of water (100 v/v)
    D7
    • Ammonium sulfate 0.2 M -
    • Polyethylene glycol 4,000 30 w/v -
    NA
    57 μl of Ammonium sulfate (3.5 M)
    600 μl of Polyethylene glycol 4,000 (50 w/v)
    342 μl of water (100 v/v)
    D8
    • Ammonium sulfate 2 M -
    NA
    571 μl of Ammonium sulfate (3.5 M)
    428 μl of water (100 v/v)
    D9
    • Sodium formate 4 M -
    NA
    571 μl of Sodium formate (7 M)
    428 μl of water (100 v/v)
    D10
    • Potassium di-hydrogen phosphate 0.05 M -
    • Polyethylene glycol 8,000 20 w/v -
    NA
    25 μl of Potassium di-hydrogen phosphate (2 M)
    400 μl of Polyethylene glycol 8,000 (50 w/v)
    575 μl of water (100 v/v)
    D11
    • Polyethylene glycol 1,500 30 w/v -
    NA
    600 μl of Polyethylene glycol 1,500 (50 w/v)
    400 μl of water (100 v/v)
    D12
    • Magnesium formate 0.2 M -
    NA
    200 μl of Magnesium formate (1 M)
    800 μl of water (100 v/v)
    E1
    • Lithium sulfate 1 M -
    • Polyethylene glycol 8,000 2 w/v -
    NA
    40 μl of Polyethylene glycol 8,000 (50 w/v)
    500 μl of Lithium sulfate (2 M)
    460 μl of water (100 v/v)
    E2
    • Polyethylene glycol 8,000 15 w/v -
    • Lithium sulfate 0.5 M -
    NA
    300 μl of Polyethylene glycol 8,000 (50 w/v)
    250 μl of Lithium sulfate (2 M)
    450 μl of water (100 v/v)
    E3NA
    E4NA
    E5NA
    E6NA
    E7NA
    E8NA
    E9NA
    E10NA
    E11NA
    E12NA
    F1NA
    F2NA
    F3NA
    F4NA
    F5NA
    F6NA
    F7NA
    F8NA
    F9NA
    F10NA
    F11NA
    F12NA
    G1NA
    G2NA
    G3NA
    G4NA
    G5NA
    G6NA
    G7NA
    G8NA
    G9NA
    G10NA
    G11NA
    G12NA
    H1NA
    H2NA
    H3NA
    H4NA
    H5NA
    H6NA
    H7NA
    H8NA
    H9NA
    H10NA
    H11NA
    H12NA