stock solutions of the morpheus screens · stock solutions of the morpheus screens morpheus i...

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Stock solutions of the MORPHEUS screens MORPHEUS I MORPHEUS II MORPHEUS III For every condition, a mix of additives, a mix of precipitants and a buffer system are combined using the following fixed ratio: 0.5 stock precipitants + 0.1 stock additives + 0.1 stock buffer system + 0.3 water The 38 stock solutions (by alphabetical order) The screens: Three 96-condition initial screens (3-D grids) + Two additive screens (single reagents) The 6 buffer systems: acid-to-base ratios for the corresponding pH range System 1 pH MES Imidazole 3.1 100 0 6.0 71 29 6.1 68 32 6.2 65 35 6.3 62 38 6.4 58 42 6.5 56 44 6.6 53 47 6.7 50 50 6.8 47 53 6.9 44 56 7.0 41 59 10.2 0 100 System 2 pH MOPS Na-HEPES 3.4 100 0 7.0 72 28 7.1 67 33 7.2 63 37 7.3 59 41 7.4 55 45 7.5 50 50 7.6 46 54 7.7 42 58 7.8 37 63 7.9 33 67 8.0 29 71 10.9 0 100 System 3 pH Bicine Trizma-base 5.0 100 0 8.0 67 33 8.1 62 38 8.2 56 44 8.3 50 50 8.4 45 55 8.5 39 61 8.6 34 66 8.7 28 72 8.8 24 76 8.9 19 81 9.0 16 84 10.8 0 100 System 4 pH MOPSO Bis-tris 2.3 100 0 6.0 87 13 6.1 85 15 6.2 81 19 6.3 78 22 6.4 74 26 6.5 69 31 6.6 64 36 6.7 59 41 6.8 53 47 6.9 48 52 7.0 42 58 11.5 0 100 System 5 pH BES TEA 2.8 100 0 7.0 68 32 7.1 65 35 7.2 63 38 7.3 60 40 7.4 58 42 7.5 56 44 7.6 55 45 7.7 53 47 7.8 52 48 7.9 51 49 8.0 50 50 13.1 0 100 System 6 pH Glygly AMPD 5.6 100 0 8.0 80 20 8.1 78 22 8.2 75 25 8.3 72 28 8.4 69 31 8.5 66 34 8.6 63 37 8.7 61 39 8.8 58 42 8.9 55 45 9.0 52 48 11.9 0 100 F. Gorrec 2018 Storage temperature Screening Kit Name (and LMB name) RT 4°C -20°C Catalogue Number (MDL) Comments (reagents integrated) MORPHEUS I ('LMB17') MD1-46 (tubes, 10 mL) All reagents highly represented in the PDB MORPHEUS II ('LMB20') MD1-91 (tubes, 10 mL) Glycerol-like cryoprotectants and heavy-atoms MORPHEUS III ('LMB22') MD1-116 (tubes, 10 mL) Drug-like compounds as additives MORPHEUS additive ('Addit01') MD1-93 (plate, 100 μL) The 95 reagents found in MORPHEUS I & II HIPPOCRATES ('Addit03') MD1-118 (plate, 100 μL) The 44 (+3) additives found in MORPHEUS III Stock Name Initial Screen CN (100/250 mL) Description Alcohols MORPHEUS I MD2-100-73 Mix of 6 additives (conc. 0.2 M each) Alkalis MORPHEUS II MD2-100-233 Mix of 4 additives (conc. 10 mM each) Amino acids MORPHEUS I MD2-100-77 Mix of 5 additives (conc. 0.2 M each) Amino acids II MORPHEUS II MD2-100-237 Mix of 5 additives (0.2 M each) Anesthetic alkaloids MORPHEUS III MD2-100-320 Mix of 4 additives (conc. 2 %w/v each) Antibiotics MORPHEUS III MD2-100-318 Mix of 6 additives (conc. 1 %w/v each) Buffer system 1 MORPHEUS I & III MD2-100-100 Two stocks: 1 M MES (acid, pKa 6.2) and 1 M imidazole (base, pKa 6.9 ) Buffer system 2 MORPHEUS I & III MD2-100-101 Two stocks: 1 M MOPS (acid, pKa 7.3) and 1 M Sodium-HEPES (base, pKa 7.6) Buffer system 3 MORPHEUS I & III MD2-100-102 Two stocks: 1 M bicine (acid, pKa 8.4) and 1 M Trizma-base (pKa 8.20) Buffer system 4 MORPHEUS II MD2-100-243 Two stocks: 1 M MOPSO (acid, pKa 6.9) and 1 M bis-tris (base, pKa 6.5) Buffer system 5 MORPHEUS II MD2-100-244 Two stocks: 1 M BES (acid, pKa 7.1) and 1 M TEA* (base, pKa1 7.8) Buffer system 6 MORPHEUS II MD2-100-245 Two stocks: 1 M GlyGly (acid, pKa2 8.2) and 1 M AMPD* (base, pKa 8.8) Carboxylic acids MORPHEUS I MD2-100-76 Mix of 5 additives (conc. 0.2 M each) Cholic acid derivatives MORPHEUS III MD2-100-319 Mix of 4 additives (conc. 3 %w/v each) Dipeptides MORPHEUS III MD2-100-313 Mix of 8 additives (conc. 2 %w/v each) Divalent cations II MORPHEUS II MD2-100-232 Mix of 4 additives (5 mM each) Divalents cations MORPHEUS I MD2-100-70 Mix of 2 additives (conc. 0.3 M each) Ethylene Glycols MORPHEUS I MD2-100-74 Mix of 4 additives (conc. 0.3 M each) Halides MORPHEUS I MD2-100-71 Mix of 3 additives (conc. 0.3 M each) Lanthanides MORPHEUS II MD2-100-235 Mix of 4 additives (5 mM each) LiNaK MORPHEUS II MD2-100-231 Mix of 3 additives (SO4 salts, 0.3 M each) Monosaccharides MORPHEUS I MD2-100-75 Mix of 6 additives (conc. 0.2 M each) Monosaccharides II MORPHEUS II MD2-100-236 Mix of 5 additives (0.2 M each) NPS MORPHEUS I MD2-100-72 Mix of 3 additives (NO3, PO4 and SO4, conc. 0.3 M each) Nucleosides MORPHEUS III MD2-100-315 Mix of 5 additives (conc. 2 %w/v each) Oxometalates MORPHEUS II MD2-100-234 Mix of 4 additives (5 mM each) Phytochemicals 1 MORPHEUS III MD2-100-316 Mix of 7 additives (conc. 0.5 %w/v each in 50 %v/v/ EtOH) Phytochemicals 2 MORPHEUS III MD2-100-317 Mix of 5 additives (conc. 0.5 %w/v each in 50 %v/v/ EtOH) Polyamines MORPHEUS II MD2-100-238 Mix of 4 additives (powder: Add DW to reach 0.1 M each) Precipitant mix 1 MORPHEUS I & III MD2-250-81 Mix of 2 reagents (total conc. 60%, cryo: PEGMME500) Precipitant mix 2 MORPHEUS I & III MD2-250-82 Mix of 2 reagents (total conc. 60%, cryo: ethylene glycol) Precipitant mix 3 MORPHEUS I & III MD2-250-83 Mix of 2 reagents (total conc. 60%, cryo: glycerol) Precipitant mix 4 MORPHEUS I & III MD2-250-84 Mix of 3 reagents (total conc. 75%, cryo: MPD) Precipitant mix 5 MORPHEUS II MD2-250-239 Mix of 3 reagents (total conc. 72%, cryo: glycerol-like, NDSB256) Precipitant mix 6 MORPHEUS II MD2-250-240 Mix of 2 reagents (total conc. 65%, cryo: glycerol-like) Precipitant mix 7 MORPHEUS II MD2-250-241 Mix of 2 reagents (total conc. 60%, cryo: glycerol-like) Precipitant mix 8 MORPHEUS II MD2-250-242 Mix of 3 reagents (total conc. 62%, cryo: tris-like, NDSB195) Vitamins MORPHEUS III MD2-100-314 Mix of 5 additives (conc. 3 %w/v each) *AMPD: 2-amino-2-methyl-1,3-propanediol; TEA: triethanolamine

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Page 1: Stock solutions of the MORPHEUS screens · Stock solutions of the MORPHEUS screens MORPHEUS I MORPHEUS II MORPHEUS III For every condition, a mix of additives, a mix of precipitants

Stock solutions of the MORPHEUS screens

MORPHEUS I

MORPHEUS II

MORPHEUS III

For every condition, a mix of additives, a mix of precipitants and a buffer system are combined using the following fixed ratio:

0.5 stock precipitants + 0.1 stock additives + 0.1 stock buffer system + 0.3 water

The 38 stock solutions (by alphabetical order)

The screens: Three 96-condition initial screens (3-D grids)+ Two additive screens (single reagents)

The 6 buffer systems: acid-to-base ratios for the corresponding pH range

System 1

pH MES Imidazole3.1 100 06.0 71 296.1 68 326.2 65 356.3 62 386.4 58 426.5 56 446.6 53 476.7 50 506.8 47 536.9 44 567.0 41 59

10.2 0 100

System 2

pH MOPS Na-HEPES3.4 100 07.0 72 287.1 67 337.2 63 377.3 59 417.4 55 457.5 50 507.6 46 547.7 42 587.8 37 637.9 33 678.0 29 71

10.9 0 100

System 3

pH Bicine Trizma-base5.0 100 08.0 67 338.1 62 388.2 56 448.3 50 508.4 45 558.5 39 618.6 34 668.7 28 728.8 24 768.9 19 819.0 16 84

10.8 0 100

System 4

pH MOPSO Bis-tris2.3 100 06.0 87 136.1 85 156.2 81 196.3 78 226.4 74 266.5 69 316.6 64 366.7 59 416.8 53 476.9 48 527.0 42 58

11.5 0 100

System 5

pH BES TEA2.8 100 07.0 68 327.1 65 357.2 63 387.3 60 407.4 58 427.5 56 447.6 55 457.7 53 477.8 52 487.9 51 498.0 50 50

13.1 0 100

System 6

pH Glygly AMPD5.6 100 08.0 80 208.1 78 228.2 75 258.3 72 288.4 69 318.5 66 348.6 63 378.7 61 398.8 58 428.9 55 459.0 52 48

11.9 0 100

F. Gorrec 2018

Storagetemperature

ScreeningKitName(andLMBname) RT 4°C -20°C CatalogueNumber(MDL) Comments(reagentsintegrated)

MORPHEUSI ('LMB17') ✓ MD1-46(tubes,10mL) AllreagentshighlyrepresentedinthePDB

MORPHEUSII('LMB20') ✓ MD1-91(tubes,10mL) Glycerol-likecryoprotectantsandheavy-atoms

MORPHEUSIII('LMB22') ✓ MD1-116(tubes,10mL) Drug-likecompoundsasadditives

MORPHEUSadditive('Addit01') ✓ MD1-93(plate,100μL) The95reagentsfoundinMORPHEUSI&II

HIPPOCRATES('Addit03') ✓ MD1-118(plate,100μL) The44(+3)additivesfoundinMORPHEUSIII

StockName InitialScreen CN(100/250mL) Description

Alcohols MORPHEUSI MD2-100-73 Mixof6additives(conc.0.2Meach)

Alkalis MORPHEUSII MD2-100-233 Mixof4additives(conc.10mMeach)

Aminoacids MORPHEUSI MD2-100-77 Mixof5additives(conc.0.2Meach)

AminoacidsII MORPHEUSII MD2-100-237 Mixof5additives(0.2Meach)

Anestheticalkaloids MORPHEUSIII MD2-100-320 Mixof4additives(conc.2%w/veach)

Antibiotics MORPHEUSIII MD2-100-318 Mixof6additives(conc.1%w/veach)

Buffersystem1 MORPHEUSI&III MD2-100-100 Twostocks:1MMES(acid,pKa6.2)and1Mimidazole(base,pKa6.9)

Buffersystem2 MORPHEUSI&III MD2-100-101 Twostocks:1MMOPS(acid,pKa7.3)and1MSodium-HEPES(base,pKa7.6)

Buffersystem3 MORPHEUSI&III MD2-100-102 Twostocks:1Mbicine(acid,pKa8.4)and1MTrizma-base(pKa8.20)

Buffersystem4 MORPHEUSII MD2-100-243 Twostocks:1MMOPSO(acid,pKa6.9)and1Mbis-tris(base,pKa6.5)

Buffersystem5 MORPHEUSII MD2-100-244 Twostocks:1MBES(acid,pKa7.1)and1MTEA*(base,pKa17.8)

Buffersystem6 MORPHEUSII MD2-100-245 Twostocks:1MGlyGly(acid,pKa28.2)and1MAMPD*(base,pKa8.8)

Carboxylicacids MORPHEUSI MD2-100-76 Mixof5additives(conc.0.2Meach)

Cholicacidderivatives MORPHEUSIII MD2-100-319 Mixof4additives(conc.3%w/veach)

Dipeptides MORPHEUSIII MD2-100-313 Mixof8additives(conc.2%w/veach)

DivalentcationsII MORPHEUSII MD2-100-232 Mixof4additives(5mMeach)

Divalentscations MORPHEUSI MD2-100-70 Mixof2additives(conc.0.3Meach)

EthyleneGlycols MORPHEUSI MD2-100-74 Mixof4additives(conc.0.3Meach)

Halides MORPHEUSI MD2-100-71 Mixof3additives(conc.0.3Meach)

Lanthanides MORPHEUSII MD2-100-235 Mixof4additives(5mMeach)

LiNaK MORPHEUSII MD2-100-231 Mixof3additives(SO4salts,0.3Meach)

Monosaccharides MORPHEUSI MD2-100-75 Mixof6additives(conc.0.2Meach)

MonosaccharidesII MORPHEUSII MD2-100-236 Mixof5additives(0.2Meach)

NPS MORPHEUSI MD2-100-72 Mixof3additives(NO3,PO4andSO4,conc.0.3Meach)

Nucleosides MORPHEUSIII MD2-100-315 Mixof5additives(conc.2%w/veach)

Oxometalates MORPHEUSII MD2-100-234 Mixof4additives(5mMeach)

Phytochemicals1 MORPHEUSIII MD2-100-316 Mixof7additives(conc.0.5%w/veachin50%v/v/EtOH)

Phytochemicals2 MORPHEUSIII MD2-100-317 Mixof5additives(conc.0.5%w/veachin50%v/v/EtOH)

Polyamines MORPHEUSII MD2-100-238 Mixof4additives(powder:AddDWtoreach0.1Meach)

Precipitantmix1 MORPHEUSI&III MD2-250-81 Mixof2reagents(totalconc.60%,cryo:PEGMME500)

Precipitantmix2 MORPHEUSI&III MD2-250-82 Mixof2reagents(totalconc.60%,cryo:ethyleneglycol)

Precipitantmix3 MORPHEUSI&III MD2-250-83 Mixof2reagents(totalconc.60%,cryo:glycerol)

Precipitantmix4 MORPHEUSI&III MD2-250-84 Mixof3reagents(totalconc.75%,cryo:MPD)

Precipitantmix5 MORPHEUSII MD2-250-239 Mixof3reagents(totalconc.72%,cryo:glycerol-like,NDSB256)

Precipitantmix6 MORPHEUSII MD2-250-240 Mixof2reagents(totalconc.65%,cryo:glycerol-like)

Precipitantmix7 MORPHEUSII MD2-250-241 Mixof2reagents(totalconc.60%,cryo:glycerol-like)

Precipitantmix8 MORPHEUSII MD2-250-242 Mixof3reagents(totalconc.62%,cryo:tris-like,NDSB195)

Vitamins MORPHEUSIII MD2-100-314 Mixof5additives(conc.3%w/veach)

*AMPD:2-amino-2-methyl-1,3-propanediol;TEA:triethanolamine