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- PDB-7a20: Azobenzene-Based Inhibitors for Tryptophan Synthase -

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Basic information

Entry
Database: PDB / ID: 7a20
TitleAzobenzene-Based Inhibitors for Tryptophan Synthase
ComponentsTryptophan synthase alpha chain,Tryptophan synthase beta chain
KeywordsANTIBIOTIC / antibiotics / enzymes / inhibitors / photopharmacology / photoswitches
Function / homology
Function and homology information


tryptophan synthase / tryptophan synthase activity / tryptophan biosynthetic process / cytosol
Similarity search - Function
Tryptophan synthase, alpha chain / Tryptophan synthase, alpha chain, active site / Tryptophan synthase alpha chain / Tryptophan synthase alpha chain signature. / Tryptophan synthase, beta chain, conserved site / Tryptophan synthase, beta chain / Tryptophan synthase beta chain/beta chain-like / Tryptophan synthase beta chain pyridoxal-phosphate attachment site. / Pyridoxal-phosphate dependent enzyme / Pyridoxal-phosphate dependent enzyme ...Tryptophan synthase, alpha chain / Tryptophan synthase, alpha chain, active site / Tryptophan synthase alpha chain / Tryptophan synthase alpha chain signature. / Tryptophan synthase, beta chain, conserved site / Tryptophan synthase, beta chain / Tryptophan synthase beta chain/beta chain-like / Tryptophan synthase beta chain pyridoxal-phosphate attachment site. / Pyridoxal-phosphate dependent enzyme / Pyridoxal-phosphate dependent enzyme / Tryptophan synthase beta subunit-like PLP-dependent enzyme / Ribulose-phosphate binding barrel / Aldolase-type TIM barrel
Similarity search - Domain/homology
TRIS-HYDROXYMETHYL-METHYL-AMMONIUM / Tryptophan synthase alpha chain / Tryptophan synthase beta chain / Tryptophan synthase alpha chain
Similarity search - Component
Biological speciesSalmonella typhimurium (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 Å
AuthorsRajendran, C. / Sterner, R.
Funding support Germany, 1items
OrganizationGrant numberCountry
German Research Foundation (DFG)STE 891/12-1 Germany
CitationJournal: Chemistry / Year: 2021
Title: Towards Photochromic Azobenzene-Based Inhibitors for Tryptophan Synthase.
Authors: Simeth, N.A. / Kinateder, T. / Rajendran, C. / Nazet, J. / Merkl, R. / Sterner, R. / Konig, B. / Kneuttinger, A.C.
History
DepositionAug 14, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 4, 2020Provider: repository / Type: Initial release
Revision 1.1Mar 3, 2021Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year
Revision 1.2Aug 4, 2021Group: Derived calculations
Category: pdbx_struct_assembly / pdbx_struct_assembly_gen ...pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list
Item: _pdbx_struct_assembly_gen.assembly_id / _pdbx_struct_assembly_gen.oper_expression
Revision 1.3May 15, 2024Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Tryptophan synthase alpha chain,Tryptophan synthase beta chain
B: Tryptophan synthase alpha chain,Tryptophan synthase beta chain
C: Tryptophan synthase alpha chain,Tryptophan synthase beta chain
D: Tryptophan synthase alpha chain,Tryptophan synthase beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)306,1158
Polymers305,8244
Non-polymers2904
Water81145
1
A: Tryptophan synthase alpha chain,Tryptophan synthase beta chain
B: Tryptophan synthase alpha chain,Tryptophan synthase beta chain
hetero molecules

C: Tryptophan synthase alpha chain,Tryptophan synthase beta chain
D: Tryptophan synthase alpha chain,Tryptophan synthase beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)306,1158
Polymers305,8244
Non-polymers2904
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_544-x,y-1/2,-z-1/21
Buried area9330 Å2
ΔGint-48 kcal/mol
Surface area45340 Å2
MethodPISA
Unit cell
Length a, b, c (Å)94.368, 95.968, 184.719
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

#1: Protein
Tryptophan synthase alpha chain,Tryptophan synthase beta chain


Mass: 76456.078 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Salmonella typhimurium (bacteria)
Gene: trpA, A2O69_02705, A3104_03440, A3111_06745, A3122_00255, A3146_03380, A3R41_00165, A3S30_00165, A3T21_03455, A3T81_00165, A3U32_00150, A3V03_00165, A3V89_11045, A3W57_00165, A3W75_00165, A3W86_ ...Gene: trpA, A2O69_02705, A3104_03440, A3111_06745, A3122_00255, A3146_03380, A3R41_00165, A3S30_00165, A3T21_03455, A3T81_00165, A3U32_00150, A3V03_00165, A3V89_11045, A3W57_00165, A3W75_00165, A3W86_01965, A3X15_04675, A3X55_12365, A3Y76_02020, A3Z96_03140, A4J27_03515, A4N07_00165, A4O05_04690, A4O41_00150, A4R48_02635, A6D61_00170, A9C21_03190, A9T39_18105, A9U46_07410, A9U64_18365, AAA76_00150, AAB27_09270, AAB39_14810, AAB79_17605, AAC08_07455, AAC35_00165, AAC42_18410, AAC44_05105, AAC95_06065, AAC98_13025, AAP89_02040, AAQ24_17995, AB424_02950, ABO94_19165, ABP11_12170, ABP54_18790, ABP87_03850, ABQ69_14875, ADQ28_02555, ADQ45_00240, AE787_02705, AF480_03970, AF488_06010, AF489_02665, AF497_08115, AGC55_13730, AGM99_16795, AGQ32_20570, AH984_18390, AHN93_02390, AIC76_02220, AKH62_04250, AKH68_02485, AKI16_02905, AL144_16655, AL151_17295, AL154_21000, AL166_18245, AL168_15620, AL170_16745, AL174_09875, AL184_20195, APP08_15525, APY91_03770, AQ530_01185, AS118_02485, AT354_12420, AU613_22480, AU805_00165, AU830_08695, AU839_18250, AU951_15150, AU965_03075, AVA38_22265, AVB77_10095, AVB94_04695, AVC05_15210, AVC09_12505, AVD08_21490, AVD75_00165, AVD94_08010, AVG17_00165, AVL02_12425, AVL16_02485, AVM19_00175, AWT30_03275, AXM10_01875, AXM23_01440, AXR84_21845, AXU58_18715, AXX99_00240, B1265_17725, B1398_17375, B1642_03095, B1B86_18920, B1B89_03520, B1I91_02735, B1P38_14645, B1Q82_16840, B2E31_01135, B4V59_01135, B4W90_02485, B5A40_16835, B6362_18045, B6G98_13730, B6M25_03795, B6M43_05330, B7071_04190, B7890_00175, B7J30_16895, B7Q27_19120, B8Y16_01435, B8Y36_00155, B8Z46_02485, B9653_00865, B9C61_00150, B9C71_05000, B9C90_02620, B9C91_02590, B9C96_00165, B9M14_03095, B9O84_04985, B9U29_02985, BBQ66_00240, BEL47_09235, BFE55_13565, BFE61_16675, BGP52_00165, BIC00_16195, BIC01_10580, BIC03_16625, BIC13_14195, BJP89_17195, BK110_16900, BKM50_00475, BLB03_15980, BMG85_08675, BMS46_07365, BMU56_00240, BSC80_03845, BSD55_03840, BZ203_00605, BZ210_00240, BZG47_02665, BZN20_03405, BZZ88_16725, C4E88_03760, C5U54_03945, C5W43_02665, CA117_01345, CB102_03620, CB119_10845, CB161_01680, CB198_15690, CB380_00165, CB383_15120, CB416_01750, CB530_00165, CB535_01775, CB570_06130, CB646_05190, CB657_17400, CBH20_00175, CBM40_00165, CBM67_00165, CBM76_00165, CBN77_01660, CBO42_03385, CBR08_18060, CBU32_02805, CBZ90_16170, CC339_09500, CC403_14740, CC453_16025, CC594_08910, CC652_03220, CC725_00150, CC886_03025, CC918_08535, CC944_16230, CC971_02325, CCF93_01195, CCP17_15500, CCW27_18535, CD48_01250, CD977_00550, CDJ75_00180, CDT37_16830, CDZ72_11625, CE355_01005, CE615_00485, CE70_00970, CE806_19050, CE87_00485, CE896_13660, CEC46_02430, CEC56_00175, CED07_00240, CEQ70_19135, CER60_14705, CER78_02655, CET98_00485, CEY64_04075, CFB16_19755, CFB28_02665, CFE76_03605, CFE79_19510, CFF58_02665, CFF59_02525, CFJ48_19420, CGG73_00630, CHN22_02485, CI444_00485, CIX60_05920, CJC42_00250, CPR79_00165, CPS79_00170, CPX68_00150, CQE35_02200, CQG18_02720, CQO33_05130, CR370_00805, CRB02_00250, CSG22_09805, CTJ81_13370, CVR97_02980, D3147_03405, D3174_02065, D3F31_17940, D3T68_17465, D3Y48_10480, D4361_01915, D4369_03490, D4380_02475, D4387_05635, D4422_03585, D4E62_00150, D4E68_07205, D4E74_05085, D4X64_05240, D4X79_00155, D4Y62_02075, D5823_04015, D5949_01700, D5B48_00165, D5C67_05335, D5C71_03580, D5N86_03365, D5N95_03775, D5O82_00165, D5P17_00170, D5X47_00150, D5Y28_01995, D6360_05130, D6367_06235, D6371_00165, D6373_01595, D6395_18515, D6421_01595, D6422_13005, D6J79_06095, D6K10_14630, D6P67_05625, D6Q64_00165, D6S43_00165, D6T00_04260, D6T40_02400, D7F20_01775, D7H43_22435, D7N92_00165, D7O44_03135, D8Q90_00150, D8S24_03725, D9O84_00165, DD95_04145, DJ388_09095, DJ702_07165, DK061_00165, DK631_13465, DK641_13520, DK642_09860, DK689_04165, DK696_00150, DK698_07510, DKJ10_06065, DKR95_00175, DKS55_13070, DKU45_00165, DKU57_01735, DKU80_09485, DLB14_00165, DLB57_04215, DLB93_03780, DLR28_07050, DM322_07700, DMI89_03520, DMO92_04580, DMV40_19515, DMZ93_09320, DN165_02740, DN204_04800, DN359_09810, DN904_05240, DNB97_02890, DNL62_13145, DNM27_00165, DNM63_00165, DNU59_01730, DNV08_02460, DNV12_06765, DNV30_02645, DNY92_05155, DNZ37_13565, DO350_14190, DO533_00150, DO585_06990, DO640_03040, DO698_02860, DO766_01990, DO828_00165, DO960_02185, DOC60_08275, DOH72_01750, DOI32_03375, DOI53_01965, DOI92_02215, DOJ39_00165, DOJ91_00995, DOQ54_00160, DOQ88_05390, DOR12_01815, DOV43_07015, DOW25_01945, DP680_05135, DPB42_18060, DPB45_01835, DPB48_03655, DPB57_00470, DPD91_03680, DPD95_01730, DPD99_16165, DPF41_04660, DPF68_00165, DPK32_00170, DPK79_00165, DPL02_00245, DPP94_16890, DPP97_00165, DPS76_03535, DPT18_00165, DPU20_00150, DPY58_03125, DQ848_22180, DQ947_07370, DQ951_00165, DQC39_04655, DQC52_04020, DQD03_00165, DQD22_02710, DQE64_05325, DQE65_07775, DQK42_00165, DQQ98_01485, DQR10_06595, DQR44_00155, DQR61_14685, DQS14_15275, DQY10_00175, DQZ46_17880, DQZ56_00165, DR982_04290, DRL45_00165, DRM14_00165, DRM16_05695, DRR75_10995, DRT38_04265, DRT61_09470, DRT65_11175, DRV05_00150, DRW84_00160, DRX66_18265, DS270_00160, DS296_18550, DS451_00160, DS453_03510, DS521_00165, DS619_01750, DSF69_00165, DSF94_07465, DSG41_00165, DSM38_03595, DSN15_07075, DSR36_00150, DTE73_04565, DTF68_04450, DTG22_18830, DTG27_10390, DTW13_02010, DTW14_04720, DTW26_04250, DU071_15075, DU223_01835, DU657_05890, DU821_03570, DU879_04025, DU924_01705, DUQ28_05205, DUQ56_02015, DUQ92_13425, DUR36_02790, DUV75_02775, DUW10_00165, DUW48_00165, DVF14_00165, DVF88_01725, DVG01_03395, DVZ53_00975, DWU22_05275, DY580_18355, DYM27_15965, DYS82_04400, DZG11_04030, E0584_04235, E0595_03330, E0935_04470, E0989_02695, E0M34_03825, E0U75_00170, E0V94_01720, E1A11_00170, E1A20_21775, E5196_00315, E6W45_19445, EBB93_00165, EBC01_00250, EBD14_01910, EBD99_05485, EBK21_00170, EBL31_00490, EBO41_01945, EBP31_03915, EC404_00170, EC52_01135, ECA50_02905, ECC89_03730, ED424_01895, ED467_02970, EDL18_05825, EEK73_02635, EEQ30_08390, EER35_12060, EGL32_03685, EGN81_18585, EGU67_04970, EGU98_07510, EHB09_01395, EHB24_02710, EHB55_00165, EHC98_05580, EIE48_00170, EIW53_01740, EJI18_00155, EJO08_03325, EJO98_00565, EKA25_00510, EL822_00175, ELO47_03140, ELR28_01915, ELS01_00155, EM832_04940, EM840_00165, EMN66_03650, EMY79_01615, EO190_03990, EP115_03025, EP446_10220, EPB30_00170, EPH81_02040, EQG93_01815, EQG94_00165, ERM04_00170, EU306_00165, EU349_00155, EU873_02915, EUB95_14525, EUQ56_04025, EUQ65_02365, EUQ74_06790, EUS13_04110, EVY71_00180, EW905_13420, EWB18_18055, EWE52_00155, EWJ47_00250, EWZ09_03885, EXA47_00250, EXB31_22555, EXB41_01725, EYA29_11485, EYJ91_04470, F0D96_02435, F2O93_00605, F2P00_03530, F3Q46_10710, F3Q58_08080, F3Q59_08000, F3Q88_02705, F3Q97_02930, F3R12_00170, F3R61_03870, F3R63_00160, F7773_04550, F9G02_00150, F9O44_16545, FE758_04145, FEM52_02630, FGZ46_01675, FJM64_00165, FL833_00150, FQC24_03100, FQD13_06725, GCH31_00150, GCQ81_00165, GEZ01_04015, GW08_03170, JO10_00485, KP44_16040, LZ63_02665, NG02_04170, NG06_16725, NG18_14005, NU83_02665, QA89_14460, QB40_00165, QD15_05220, R035_09170, RJ78_16495, SAMEA4398682_02246, SE14_01811, Y934_00970, YG50_13190, YR17_00165, Z700_00165, ZB89_05450, ZC54_00165, ZT09_07605, ZT28_00160, ZT74_16545, ZT89_11220, ZU86_12130, ZU92_17275, ZV06_15530, ZV17_18190, ZV33_00160, ZV34_00165, ZV38_00165, ZV58_05875, ZV70_10430, ZV76_15960, ZV78_00160, ZV90_13180, ZW74_18835, ZX03_08395, ZY23_01875, ZY27_00165, ZY40_08865, ZY51_17020, ZZ18_11975, ZZ43_16745, ZZ77_00150, ZZ79_17010, trpB, A2O69_02700, A3104_03435, A3111_06740, A3122_00260, A3146_03375, A3R41_00170, A3S30_00170, A3T21_03460, A3T81_00170, A3U32_00155, A3V03_00170, A3V89_11050, A3W57_00170, A3W86_01970, A3X15_04680, A3X55_12370, A3Y76_02015, A3Z96_03135, A4J27_03520, A4N07_00170, A4O05_04695, A4O41_00155, A4R48_02630, A6D61_00175, A9C21_03185, A9T39_18110, A9U46_07415, A9U64_18370, AAA76_00155, AAB27_09275, AAB39_14815, AAB79_17610, AAC08_07460, AAC35_00170, AAC42_18415, AAC44_05110, AAC95_06070, AAC98_13030, AAP89_02045, AAQ24_18000, AB424_02945, ABO94_19170, ABP11_12175, ABP54_18795, ABP87_03855, ABQ69_14880, ADQ28_02550, ADQ45_00245, AE787_02700, AF480_03975, AF488_06015, AF489_02660, AF497_08120, AGC55_13735, AGM99_16800, AGQ32_20575, AH984_18395, AHN93_02395, AIC76_02215, AKH62_04245, AKH68_02480, AKI16_02910, AL144_16660, AL151_17300, AL166_18250, AL168_15625, AL170_16750, AL174_09880, AL184_20200, APP08_15530, APY91_03765, AQ530_01180, AS118_02480, AT354_12415, AU613_22485, AU805_00170, AU830_08700, AU839_18255, AU951_15155, AU965_03080, AVA38_22260, AVB77_10100, AVB94_04700, AVC05_15215, AVD75_00170, AVD94_08015, AVG17_00170, AVL02_12430, AVL16_02480, AVM19_00180, AWT30_03270, AXM10_01880, AXM23_01435, AXR84_21850, AXU58_18720, AXX99_00245, B1265_17730, B1398_17380, B1642_03090, B1B86_18925, B1B89_03525, B1I91_02730, B1P38_14650, B1Q82_16845, B2E31_01130, B4V59_01130, B4W90_02480, B5A40_16840, B6362_18050, B6G98_13735, B6M25_03790, B6M43_05335, B7071_04185, B7890_00180, B7J30_16900, B7Q27_19125, B8Y16_01430, B8Y36_00160, B8Z46_02480, B9653_00860, B9C61_00155, B9C71_05005, B9C90_02615, B9C91_02585, B9C96_00170, B9M14_03090, B9O84_04980, B9U29_02980, BBQ66_00245, BEL47_09240, BFE55_13570, BFE61_16680, BGP52_00170, BIC00_16200, BIC01_10585, BIC03_16630, BIC13_14200, BJP89_17200, BK110_16905, BKM50_00480, BLB03_15985, BMG85_08680, BMS46_07360, BMU56_00245, BSC80_03850, BSD55_03835, BZ203_00610, BZ210_00245, BZG47_02660, BZN20_03410, BZZ88_16730, C4E88_03765, C5W43_02660, CA117_01340, CB102_03625, CB119_10850, CB161_01685, CB198_15695, CB380_00170, CB383_15125, CB416_01745, CB530_00170, CB535_01780, CB570_06135, CB646_05195, CB657_17405, CBH20_00180, CBM40_00170, CBM67_00170, CBM76_00170, CBN77_01665, CBO42_03390, CBR08_18065, CBU32_02810, CBZ90_16175, CC339_09505, CC403_14745, CC453_16030, CC594_08915, CC652_03225, CC725_00155, CC886_03030, CC918_08540, CC944_16235, CC971_02330, CCF93_01200, CCP17_15505, CCW27_18540, CD48_01255, CD977_00555, CDJ75_00185, CDT37_16835, CDZ72_11630, CE355_01000, CE615_00490, CE70_00965, CE806_19055, CE87_00490, CE896_13665, CEC46_02425, CEC56_00180, CED07_00245, CEQ70_19140, CER60_14710, CER78_02650, CET98_00490, CEY64_04070, CFB16_19760, CFB28_02660, CFE76_03600, CFE79_19515, CFF58_02660, CFF59_02520, CFJ48_19425, CGG73_00635, CHN22_02480, CI444_00490, CIX60_05915, CJC42_00255, CPR79_00170, CPS79_00175, CPX68_00155, CQE35_02195, CQG18_02715, CQO33_05135, CR370_00800, CR439_06560, CRB02_00255, CSG22_09800, CTJ81_13375, CVR97_02985, D3147_03410, D3174_02070, D3F31_17945, D3T68_17470, D3Y48_10485, D4361_01920, D4369_03495, D4380_02480, D4387_05640, D4422_03590, D4E62_00155, D4E68_07210, D4E74_05090, D4X64_05245, D4X79_00160, D4Y62_02080, D5823_04020, D5949_01705, D5B48_00170, D5C67_05340, D5C71_03585, D5N86_03370, D5N95_03780, D5O82_00170, D5P17_00175, D5X47_00155, D5Y28_02000, D6360_05135, D6367_06240, D6371_00170, D6373_01600, D6395_18520, D6421_01600, D6422_13010, D6J79_06100, D6K10_14635, D6P67_05630, D6Q64_00170, D6S43_00170, D6T00_04265, D6T40_02405, D7F20_01770, D7H43_22440, D7N92_00170, D7O44_03140, D8Q90_00155, D8S24_03730, D9O84_00170, DD95_04150, DJ388_09100, DJ702_07170, DK061_00170, DK631_13470, DK641_13525, DK642_09865, DK689_04170, DK696_00155, DK698_07515, DKJ10_06070, DKR95_00180, DKS55_13075, DKU45_00170, DKU57_01740, DKU80_09490, DLB14_00170, DLB57_04220, DLB93_03785, DLR28_07055, DM322_07705, DMO92_04585, DMV40_19520, DMZ93_09325, DN165_02735, DN204_04805, DN359_09815, DN904_05235, DNB97_02885, DNL62_13150, DNM27_00170, DNM63_00170, DNU59_01735, DNV08_02465, DNV12_06770, DNV30_02640, DNY92_05160, DNZ37_13570, DO350_14195, DO533_00155, DO585_06995, DO640_03045, DO698_02865, DO766_01995, DO828_00170, DO960_02190, DOC60_08280, DOH72_01755, DOI32_03380, DOI53_01970, DOI92_02220, DOJ39_00170, DOJ91_01000, DOQ54_00165, DOQ88_05395, DOR12_01820, DOV43_07020, DOW25_01950, DP680_05140, DPB42_18065, DPB45_01840, DPB48_03660, DPB57_00475, DPD91_03685, DPD95_01735, DPD99_16170, DPF41_04665, DPF68_00170, DPK32_00175, DPK79_00170, DPL02_00250, DPP94_16895, DPP97_00170, DPS76_03540, DPT18_00170, DPU20_00155, DPY58_03130, DQ848_22185, DQ947_07375, DQ951_00170, DQC39_04660, DQC52_04025, DQD03_00170, DQD22_02705, DQE64_05330, DQE65_07780, DQK42_00170, DQQ98_01490, DQR10_06600, DQR44_00160, DQR61_14690, DQS14_15280, DQY10_00180, DQZ46_17885, DQZ56_00170, DR982_04285, DRL45_00170, DRM14_00170, DRM16_05700, DRR75_11000, DRT38_04270, DRT61_09475, DRT65_11180, DRV05_00155, DRW84_00165, DRX66_18270, DS270_00165, DS296_18555, DS451_00165, DS453_03515, DS521_00170, DS619_01755, DSF69_00170, DSF94_07470, DSG41_00170, DSM38_03600, DSN15_07080, DSR36_00155, DTE73_04570, DTF68_04455, DTG22_18835, DTG27_10395, DTW13_02015, DTW14_04725, DTW26_04255, DU071_15080, DU223_01840, DU657_05885, DU821_03575, DU879_04030, DU924_01710, DUQ28_05210, DUQ56_02020, DUQ92_13430, DUR36_02795, DUV75_02780, DUW10_00170, DUW48_00170, DVF14_00170, DVG01_03400, DVZ53_00970, DWU22_05270, DY580_18360, DYM27_15970, DYS82_04405, DZG11_04025, E0595_03335, E0935_04475, E0989_02690, E0M34_03830, E0U75_00175, E0V94_01725, E1A11_00175, E1A20_21780, E5196_00320, E6W45_19450, EBB93_00170, EBC01_00255, EBD14_01915, EBD99_05490, EBK21_00175, EBL31_00495, EBO41_01950, EBP31_03920, EC404_00175, EC52_01130, ECA50_02910, ECC89_03735, ED424_01900, ED467_02975, EDL18_05830, EEK73_02630, EEQ30_08395, EER35_12065, EGL32_03690, EGN81_18590, EGU67_04975, EGU98_07515, EHB09_01390, EHB24_02705, EHB55_00170, EHC98_05585, EIE48_00175, EIW53_01745, EJI18_00160, EJO08_03330, EJO98_00570, EKA25_00505, EL822_00180, ELO47_03135, ELR28_01920, ELS01_00160, EM832_04945, EM840_00170, EMN66_03645, EMY79_01620, EO190_03995, EP115_03030, EP446_10225, EPB30_00175, EPH81_02045, EQG93_01820, EQG94_00170, ERM04_00175, EU306_00170, EU349_00160, EU873_02910, EUB95_14530, EUQ56_04030, EUQ65_02370, EUQ74_06795, EUS13_04115, EVY71_00185, EW905_13425, EWB18_18060, EWE52_00160, EWJ47_00255, EWZ09_03890, EXA47_00255, EXB41_01730, EYA29_11490, EYJ91_04475, F0D96_02430, F2O93_00610, F2P00_03525, F3Q46_10715, F3Q58_08085, F3Q59_08005, F3Q88_02710, F3Q97_02935, F3R12_00175, F3R61_03875, F3R63_00165, F7773_04555, F9G02_00155, F9O44_16550, FE758_04150, FEM52_02625, FGZ46_01680, FJM64_00170, FL833_00155, FQC24_03095, FQD13_06720, FQX78_06105, GCH31_00155, GCQ81_00170, GCZ80_03085, GEZ01_04020, GW08_03175, JO10_00490, KP44_16045, LZ63_02660, NG02_04175, NG06_16730, NG18_14010, NU83_02660, QA89_14465, QB40_00170, QD15_05225, R035_09175, RJ78_16500, SAMEA4398682_02247, SE14_01810, Y934_00965, YG50_13195, YR17_00170, YT65_03520, Z700_00170, ZB89_05455, ZC54_00170, ZT09_07610, ZT28_00165, ZT74_16550, ZT89_11225, ZU86_12135, ZU92_17280, ZV06_15535, ZV17_18195, ZV33_00165, ZV34_00170, ZV38_00170, ZV58_05880, ZV70_10435, ZV76_15965, ZV78_00165, ZV90_13185, ZW74_18840, ZX03_08400, ZY23_01880, ZY27_00170, ZY40_08870, ZY51_17025, ZZ18_11980, ZZ43_16750, ZZ77_00155, ZZ79_17015
Production host: Escherichia coli (E. coli)
References: UniProt: A0A0D6FWC1, UniProt: A0A0F7J6T4, UniProt: P00929*PLUS, tryptophan synthase
#2: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical ChemComp-144 / TRIS-HYDROXYMETHYL-METHYL-AMMONIUM


Mass: 122.143 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H12NO3 / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 45 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal growTemperature: 291 K / Method: vapor diffusion / Details: PEG 8000, 0.1 M sodium citrate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 300K / Detector: PIXEL / Date: Feb 13, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.5→47.1 Å / Num. obs: 58178 / % possible obs: 99.7 % / Redundancy: 13.5 % / CC1/2: 0.99 / CC star: 1 / Net I/σ(I): 12.8
Reflection shellResolution: 2.5→2.59 Å / Num. unique obs: 5652 / CC1/2: 0.65 / CC star: 0.88

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Processing

Software
NameVersionClassification
PHENIX1.17refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: x

Resolution: 2.5→47.1 Å / Cross valid method: FREE R-VALUE
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.25 --
Rwork0.19 --
obs-58178 99.7 %
Displacement parametersBiso mean: 66.8 Å2
Refinement stepCycle: LAST / Resolution: 2.5→47.1 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9712 0 18 45 9775
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01049939
X-RAY DIFFRACTIONf_angle_d1.092713464
X-RAY DIFFRACTIONf_chiral_restr0.05421504
X-RAY DIFFRACTIONf_plane_restr0.00621782
X-RAY DIFFRACTIONf_dihedral_angle_d20.81613653

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