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Supplemental Information

Screen Description

Molecular Dimensions / 3D Structure
Created 2009-11-16.

Rigaku Recipe XML

μl
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Screen Structure

Well Count 48
Number of distinct ingredients 24
Internal diversity (score mean dist) 0.918

Screen Composition

2025-10-22T00:23:01.145042 image/svg+xml Matplotlib v3.10.6, https://matplotlib.org/
ingredient type 3D Structure
Buffer 58
Organic (non-volatile) 10
Organic (volatile) 2
Polymer 30
Salt 58

Well Contents

Buffers are shown in italics. More information about buffers.
Primary factors are shown in bold. More information about primary factors.
3D Structure Well Contents  🔍
WellIngredient, Concentration, Units, pHpHRecipe 1000μl
A1
  • Sodium acetate 0.1 M pH 4.6
  • 2-methyl-2,4-pentanediol BCC 30 v/v -
  • Calcium chloride 20 mM -
pH 4.6
300.0 μl of 2-methyl-2,4-pentanediol BCC (100 v/v)
200.0 μl of Calcium chloride (100 mM)
47.5 μl of Sodium acetate pH 4 (1 M)
52.5 μl of Sodium acetate pH 5 (1 M)
400.0 μl of water (100 v/v)
A2
  • Sodium acetate 0.1 M pH 4.6
  • Polyethylene glycol 4,000 30 w/v -
  • Ammonium acetate 0.2 M -
pH 4.6
200.0 μl of Ammonium acetate (1 M)
600.0 μl of Polyethylene glycol 4,000 (50 w/v)
47.5 μl of Sodium acetate pH 4 (1 M)
52.5 μl of Sodium acetate pH 5 (1 M)
100.0 μl of water (100 v/v)
A3
  • Sodium acetate 0.1 M pH 4.6
  • Polyethylene glycol 4,000 25 w/v -
  • Ammonium sulfate 0.2 M -
pH 4.6
57.1 μl of Ammonium sulfate (3.5 M)
500.0 μl of Polyethylene glycol 4,000 (50 w/v)
47.5 μl of Sodium acetate pH 4 (1 M)
52.5 μl of Sodium acetate pH 5 (1 M)
342.9 μl of water (100 v/v)
A4
  • Sodium acetate 0.1 M pH 4.6
  • Sodium formate 2 M -
pH 4.6
47.5 μl of Sodium acetate pH 4 (1 M)
52.5 μl of Sodium acetate pH 5 (1 M)
285.7 μl of Sodium formate (7 M)
614.3 μl of water (100 v/v)
A5
  • tri-Sodium citrate 0.1 M pH 5.6
  • Ammonium di-hydrogen phosphate 1 M -
pH 5.6
400.0 μl of Ammonium di-hydrogen phosphate (2.5 M)
21.1 μl of tri-Sodium citrate pH 3 (1.6 M)
41.4 μl of tri-Sodium citrate pH 6.5 (1.6 M)
537.5 μl of water (100 v/v)
A6
  • Sodium cacodylate 0.1 M pH 6.5
  • Polyethylene glycol 8,000 20 w/v -
  • Magnesium acetate 0.2 M -
pH 6.5
200.0 μl of Magnesium acetate (1 M)
400.0 μl of Polyethylene glycol 8,000 (50 w/v)
100.0 μl of Sodium cacodylate pH 6.5 (1 M)
300.0 μl of water (100 v/v)
A7
  • Sodium cacodylate 0.1 M pH 6.5
  • 2-methyl-2,4-pentanediol BCC 30 v/v -
  • Magnesium acetate 0.2 M -
pH 6.5
300.0 μl of 2-methyl-2,4-pentanediol BCC (100 v/v)
200.0 μl of Magnesium acetate (1 M)
100.0 μl of Sodium cacodylate pH 6.5 (1 M)
400.0 μl of water (100 v/v)
A8
  • Sodium cacodylate 0.1 M pH 6.5
  • Polyethylene glycol 8,000 30 w/v -
  • Sodium acetate 0.2 M -
pH 6.5
600.0 μl of Polyethylene glycol 8,000 (50 w/v)
66.7 μl of Sodium acetate (3 M)
100.0 μl of Sodium cacodylate pH 6.5 (1 M)
233.3 μl of water (100 v/v)
B1
  • Sodium cacodylate 0.1 M pH 6.5
  • Polyethylene glycol 8,000 18 w/v -
  • Zinc acetate 0.2 M -
pH 6.5
360.0 μl of Polyethylene glycol 8,000 (50 w/v)
100.0 μl of Sodium cacodylate pH 6.5 (1 M)
200.0 μl of Zinc acetate (1 M)
340.0 μl of water (100 v/v)
B2
  • HEPES 0.1 M pH 7.5
  • Polyethylene glycol 400 28 v/v -
  • Calcium chloride 0.2 M -
pH 7.5
100.0 μl of Calcium chloride (2 M)
100.0 μl of HEPES pH 7.5 (1 M)
280.0 μl of Polyethylene glycol 400 (100 v/v)
520.0 μl of water (100 v/v)
B3
  • HEPES 0.1 M pH 7.5
  • Potassium Sodium phosphate 1.6 M -
pH 7.5
100.0 μl of HEPES pH 7.5 (1 M)
533.3 μl of Potassium Sodium phosphate pH 7 (3 M)
366.7 μl of water (100 v/v)
B4
  • HEPES 0.1 M pH 7.5
  • Lithium sulfate 1.5 M -
pH 7.5
100.0 μl of HEPES pH 7.5 (1 M)
750.0 μl of Lithium sulfate (2 M)
150.0 μl of water (100 v/v)
B5
  • HEPES 0.1 M pH 7.5
  • tri-Sodium citrate 1.4 M -
pH 7.5
100.0 μl of HEPES pH 7.5 (1 M)
466.7 μl of tri-Sodium citrate (3 M)
433.3 μl of water (100 v/v)
B6
  • HEPES 0.1 M pH 7.5
  • Polyethylene glycol 400 2 v/v -
  • Ammonium sulfate 2 M -
pH 7.5
571.4 μl of Ammonium sulfate (3.5 M)
100.0 μl of HEPES pH 7.5 (1 M)
20.0 μl of Polyethylene glycol 400 (100 v/v)
308.6 μl of water (100 v/v)
B7
  • HEPES 0.1 M pH 7.5
  • 2-Propanol 10 v/v -
  • Polyethylene glycol 4,000 20 w/v -
pH 7.5
100.0 μl of 2-Propanol (100 v/v)
100.0 μl of HEPES pH 7.5 (1 M)
400.0 μl of Polyethylene glycol 4,000 (50 w/v)
400.0 μl of water (100 v/v)
B8
  • tris chloride BCC 0.1 M pH 8.5
  • Ammonium sulfate 2 M -
pH 8.5
571.4 μl of Ammonium sulfate (3.5 M)
100.0 μl of tris chloride BCC pH 8.5 (1 M)
328.6 μl of water (100 v/v)
C1
  • tris chloride BCC 0.1 M pH 8.5
  • Polyethylene glycol 4,000 30 w/v -
  • Magnesium chloride 0.2 M -
pH 8.5
100.0 μl of Magnesium chloride (2 M)
600.0 μl of Polyethylene glycol 4,000 (50 w/v)
100.0 μl of tris chloride BCC pH 8.5 (1 M)
200.0 μl of water (100 v/v)
C2
  • tris chloride BCC 0.1 M pH 8.5
  • Polyethylene glycol 400 30 v/v -
  • tri-Sodium citrate 0.2 M -
pH 8.5
300.0 μl of Polyethylene glycol 400 (100 v/v)
66.7 μl of tri-Sodium citrate (3 M)
100.0 μl of tris chloride BCC pH 8.5 (1 M)
533.3 μl of water (100 v/v)
C3
  • tris chloride BCC 0.1 M pH 8.5
  • Polyethylene glycol 4,000 30 w/v -
  • Lithium sulfate 0.2 M -
pH 8.5
100.0 μl of Lithium sulfate (2 M)
600.0 μl of Polyethylene glycol 4,000 (50 w/v)
100.0 μl of tris chloride BCC pH 8.5 (1 M)
200.0 μl of water (100 v/v)
C4
  • tris chloride BCC 0.1 M pH 8.5
  • Polyethylene glycol 8,000 8 w/v -
pH 8.5
160.0 μl of Polyethylene glycol 8,000 (50 w/v)
100.0 μl of tris chloride BCC pH 8.5 (1 M)
740.0 μl of water (100 v/v)
C5
  • Polyethylene glycol 8,000 30 w/v -
  • Ammonium sulfate 0.2 M -
NA
57.1 μl of Ammonium sulfate (3.5 M)
600.0 μl of Polyethylene glycol 8,000 (50 w/v)
342.9 μl of water (100 v/v)
C6
  • Sodium formate 4 M -
NA
571.4 μl of Sodium formate (7 M)
428.6 μl of water (100 v/v)
C7
  • Polyethylene glycol 8,000 20 w/v -
  • Potassium di-hydrogen phosphate 50 mM -
NA
400.0 μl of Polyethylene glycol 8,000 (50 w/v)
500.0 μl of Potassium di-hydrogen phosphate (100 mM)
100.0 μl of water (100 v/v)
C8
  • Polyethylene glycol 1,500 30 w/v -
NA
600.0 μl of Polyethylene glycol 1,500 (50 w/v)
400.0 μl of water (100 v/v)
D1
  • Sodium acetate 0.1 M pH 4.6
  • 2-methyl-2,4-pentanediol BCC 21 v/v -
  • Calcium chloride 20 mM -
pH 4.6
210.0 μl of 2-methyl-2,4-pentanediol BCC (100 v/v)
200.0 μl of Calcium chloride (100 mM)
47.5 μl of Sodium acetate pH 4 (1 M)
52.5 μl of Sodium acetate pH 5 (1 M)
490.0 μl of water (100 v/v)
D2
  • Sodium acetate 0.1 M pH 4.6
  • Polyethylene glycol 4,000 21 w/v -
  • Ammonium acetate 0.2 M -
pH 4.6
200.0 μl of Ammonium acetate (1 M)
420.0 μl of Polyethylene glycol 4,000 (50 w/v)
47.5 μl of Sodium acetate pH 4 (1 M)
52.5 μl of Sodium acetate pH 5 (1 M)
280.0 μl of water (100 v/v)
D3
  • Sodium acetate 0.1 M pH 4.6
  • Polyethylene glycol 4,000 17.5 w/v -
  • Ammonium sulfate 0.2 M -
pH 4.6
57.1 μl of Ammonium sulfate (3.5 M)
350.0 μl of Polyethylene glycol 4,000 (50 w/v)
47.5 μl of Sodium acetate pH 4 (1 M)
52.5 μl of Sodium acetate pH 5 (1 M)
492.9 μl of water (100 v/v)
D4
  • Sodium acetate 0.1 M pH 4.6
  • Sodium formate 1.4 M -
pH 4.6
47.5 μl of Sodium acetate pH 4 (1 M)
52.5 μl of Sodium acetate pH 5 (1 M)
200.0 μl of Sodium formate (7 M)
700.0 μl of water (100 v/v)
D5
  • tri-Sodium citrate 0.1 M pH 5.6
  • Ammonium di-hydrogen phosphate 0.7 M -
pH 5.6
280.0 μl of Ammonium di-hydrogen phosphate (2.5 M)
21.1 μl of tri-Sodium citrate pH 3 (1.6 M)
41.4 μl of tri-Sodium citrate pH 6.5 (1.6 M)
657.5 μl of water (100 v/v)
D6
  • Sodium cacodylate 0.1 M pH 6.5
  • Polyethylene glycol 8,000 14 w/v -
  • Magnesium acetate 0.2 M -
pH 6.5
200.0 μl of Magnesium acetate (1 M)
280.0 μl of Polyethylene glycol 8,000 (50 w/v)
100.0 μl of Sodium cacodylate pH 6.5 (1 M)
420.0 μl of water (100 v/v)
D7
  • Sodium cacodylate 0.1 M pH 6.5
  • 2-methyl-2,4-pentanediol BCC 21 v/v -
  • Magnesium acetate 0.2 M -
pH 6.5
210.0 μl of 2-methyl-2,4-pentanediol BCC (100 v/v)
200.0 μl of Magnesium acetate (1 M)
100.0 μl of Sodium cacodylate pH 6.5 (1 M)
490.0 μl of water (100 v/v)
D8
  • Sodium cacodylate 0.1 M pH 6.5
  • Polyethylene glycol 8,000 21 w/v -
  • Sodium acetate 0.2 M -
pH 6.5
420.0 μl of Polyethylene glycol 8,000 (50 w/v)
66.7 μl of Sodium acetate (3 M)
100.0 μl of Sodium cacodylate pH 6.5 (1 M)
413.3 μl of water (100 v/v)
E1
  • Sodium cacodylate 0.1 M pH 6.5
  • Polyethylene glycol 8,000 12.6 w/v -
  • Zinc acetate 0.2 M -
pH 6.5
252.0 μl of Polyethylene glycol 8,000 (50 w/v)
100.0 μl of Sodium cacodylate pH 6.5 (1 M)
200.0 μl of Zinc acetate (1 M)
448.0 μl of water (100 v/v)
E2
  • HEPES 0.1 M pH 7.5
  • Polyethylene glycol 400 19.6 v/v -
  • Calcium chloride 0.2 M -
pH 7.5
100.0 μl of Calcium chloride (2 M)
100.0 μl of HEPES pH 7.5 (1 M)
196.0 μl of Polyethylene glycol 400 (100 v/v)
604.0 μl of water (100 v/v)
E3
  • HEPES 0.1 M pH 7.5
  • Potassium Sodium phosphate 1.12 M -
pH 7.5
100.0 μl of HEPES pH 7.5 (1 M)
373.3 μl of Potassium Sodium phosphate pH 7 (3 M)
526.7 μl of water (100 v/v)
E4
  • HEPES 0.1 M pH 7.5
  • Lithium sulfate 1.05 M -
pH 7.5
100.0 μl of HEPES pH 7.5 (1 M)
525.0 μl of Lithium sulfate (2 M)
375.0 μl of water (100 v/v)
E5
  • HEPES 0.1 M pH 7.5
  • tri-Sodium citrate 0.98 M -
pH 7.5
100.0 μl of HEPES pH 7.5 (1 M)
326.7 μl of tri-Sodium citrate (3 M)
573.3 μl of water (100 v/v)
E6
  • HEPES 0.1 M pH 7.5
  • Polyethylene glycol 400 1.4 v/v -
  • Ammonium sulfate 2 M -
pH 7.5
571.4 μl of Ammonium sulfate (3.5 M)
100.0 μl of HEPES pH 7.5 (1 M)
14.0 μl of Polyethylene glycol 400 (100 v/v)
314.6 μl of water (100 v/v)
E7
  • HEPES 0.1 M pH 7.5
  • 2-Propanol 7 v/v -
  • Polyethylene glycol 4,000 20 w/v -
pH 7.5
70.0 μl of 2-Propanol (100 v/v)
100.0 μl of HEPES pH 7.5 (1 M)
400.0 μl of Polyethylene glycol 4,000 (50 w/v)
430.0 μl of water (100 v/v)
E8
  • tris chloride BCC 0.1 M pH 8.5
  • Ammonium sulfate 1.4 M -
pH 8.5
400.0 μl of Ammonium sulfate (3.5 M)
100.0 μl of tris chloride BCC pH 8.5 (1 M)
500.0 μl of water (100 v/v)
F1
  • tris chloride BCC 0.1 M pH 8.5
  • Polyethylene glycol 4,000 21 w/v -
  • Magnesium chloride 0.2 M -
pH 8.5
100.0 μl of Magnesium chloride (2 M)
420.0 μl of Polyethylene glycol 4,000 (50 w/v)
100.0 μl of tris chloride BCC pH 8.5 (1 M)
380.0 μl of water (100 v/v)
F2
  • tris chloride BCC 0.1 M pH 8.5
  • Polyethylene glycol 400 21 v/v -
  • tri-Sodium citrate 0.2 M -
pH 8.5
210.0 μl of Polyethylene glycol 400 (100 v/v)
66.7 μl of tri-Sodium citrate (3 M)
100.0 μl of tris chloride BCC pH 8.5 (1 M)
623.3 μl of water (100 v/v)
F3
  • tris chloride BCC 0.1 M pH 8.5
  • Polyethylene glycol 4,000 21 w/v -
  • Lithium sulfate 0.2 M -
pH 8.5
100.0 μl of Lithium sulfate (2 M)
420.0 μl of Polyethylene glycol 4,000 (50 w/v)
100.0 μl of tris chloride BCC pH 8.5 (1 M)
380.0 μl of water (100 v/v)
F4
  • tris chloride BCC 0.1 M pH 8.5
  • Polyethylene glycol 8,000 5.6 w/v -
pH 8.5
112.0 μl of Polyethylene glycol 8,000 (50 w/v)
100.0 μl of tris chloride BCC pH 8.5 (1 M)
788.0 μl of water (100 v/v)
F5
  • Polyethylene glycol 8,000 21 w/v -
  • Ammonium sulfate 0.2 M -
NA
57.1 μl of Ammonium sulfate (3.5 M)
420.0 μl of Polyethylene glycol 8,000 (50 w/v)
522.9 μl of water (100 v/v)
F6
  • Sodium formate 2.8 M -
NA
400.0 μl of Sodium formate (7 M)
600.0 μl of water (100 v/v)
F7
  • Polyethylene glycol 8,000 14 w/v -
  • Potassium di-hydrogen phosphate 50 mM -
NA
280.0 μl of Polyethylene glycol 8,000 (50 w/v)
500.0 μl of Potassium di-hydrogen phosphate (100 mM)
220.0 μl of water (100 v/v)
F8
  • Polyethylene glycol 1,500 21 w/v -
NA
420.0 μl of Polyethylene glycol 1,500 (50 w/v)
580.0 μl of water (100 v/v)