Ramachandran Plot. 4ytn. PRO 51 (D) ~l. l TRP 539 (E) Phi (degrees) Plot statistics

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1 B Ramachandran Plot ~b b 135 b ~b PRO 51 (D) ~l l TRP 539 (E) Psi (degrees) 5-5 a SER (B) A ~a L LYS (F) ALA 35 (E) ~b b HIS 59 (G) ALA 173 (E) ASP ALA (F)(A) ASP LYS LYS (B)(E) 315 (A) ~p p ~b (degrees) Plot statistics Residues in most favoured regions [A,B,L] 179.% Residues in additional allowed regions [a,b,l,p].7% Residues in generously allowed regions [~a,~b,~l,~p] 7.% Residues in disallowed regions.% Number of non-glycine and non-proline residues 197.% Number of end-residues (excl. Gly and Pro) 1 Number of glycine residues (shown as triangles) 19 Number of proline residues Total number of residues 9 Based on an analysis of 11 structures of resolution of at least. Angstroms and R-factor no greater than %, a good quality model would be expected to have over % in the most favoured regions. _1.ps

2 Ramachandran plots for all residue types Page 1 Ala () Arg (1) Asn (7) E 9 F 11 Psi F G E E A D Asp (11) Cys (5) Gln () F 9 Psi A 191 E A - B F Glu (1) Gly (19) His (7) Psi F 91 E 55 H C 59 G E 5 A A E Numbers of residues are shown in brackets. Those in unfavourable conformations (score < -3.) are labelled. Shading shows favourable conformations as obtained from an analysis of 13 structures at resolution.a or better. _.ps

3 Ramachandran plots for all residue types Page Ile (15) Leu () Lys (1) Psi B F 1 B 93 A E B 3 F 3 H E A Met () Phe (9) Pro (11) G 113 A E 379 H 9 G 15 H D Psi B 3 A E Ser () Thr (15) Trp (3) B 1 F 1 Psi - F 35 - E 533 C Numbers of residues are shown in brackets. Those in unfavourable conformations (score < -3.) are labelled. Shading shows favourable conformations as obtained from an analysis of 13 structures at resolution.a or better. _.ps

4 Ramachandran plots for all residue types Page 3 Tyr () A 35 Val (1) A E 17 Psi - - B F Numbers of residues are shown in brackets. Those in unfavourable conformations (score < -3.) are labelled. Shading shows favourable conformations as obtained from an analysis of 13 structures at resolution.a or better. _.ps

5 Chi1-Chi plots Page 1 Arg (1) Asn (7) Asp (11) F Chi- 7 7 E 3 7 E A E 59 7 Chi-1 7 Chi-1 7 Chi-1 Cys () Gln () Glu (1) Chi- 7 Chi-1 7 Chi-1 7 Chi-1 His (7) Ile (15) Leu () Chi- 7 E 39 A 39 C 179 G A 3 E 3 G 11 H D G 1 G 15 C 15 D E G 39 1 H H 5 G 59 D 53 G C 7 F 1 B 1 E H Chi-1 7 Chi-1 7 Chi-1 Numbers of residues are shown in brackets. Those in unfavourable conformations (score < -3.) are labelled. Shading shows favourable conformations as obtained from an analysis of 13 structures at resolution.a or better. _3.ps

6 Chi1-Chi plots Page Lys (1) Met () Phe (9) Chi- A 153 E Chi-1 7 Chi-1 7 Chi-1 Trp (3) Tyr () G 9 Chi- 7 D 15 H 15 7 C 11 G 11 A 539 E Chi-1 7 Chi-1 Numbers of residues are shown in brackets. Those in unfavourable conformations (score < -3.) are labelled. Shading shows favourable conformations as obtained from an analysis of 13 structures at resolution.a or better. _3.ps

7 %-tage of residues in most favoured regions Bad contacts per residues Main-chain parameters a. Ramachandran plot quality assessment Resolution (Angstroms) c. Measure of bad non-bonded interactions 7 Standard deviation (degrees) Zeta angle standard dev. (degrees) b. Peptide bond planarity - omega angle sd Resolution (Angstroms) d. Alpha carbon tetrahedral distortion Standard deviation (kcal/mol) Resolution (Angstroms) e. Hydrogen bond energies G-factor Resolution (Angstroms) f. G-factor Resolution (Angstroms) Resolution (Angstroms) Plot statistics Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean a. %-tage residues in A, B, L BETTER b. angle st dev Inside c. Bad contacts / residues BETTER d. Zeta angle st dev BETTER e. H-bond energy st dev BETTER f. G-factor BETTER _.ps

8 5 Side-chain parameters a. Chi-1 gauche minus 5 b. Chi-1 trans Standard deviation (degrees) Standard deviation (degrees) Resolution (Angstroms) Resolution (Angstroms) 5 c. Chi-1 gauche plus 5 d. Chi-1 pooled standard deviation Standard deviation (degrees) Standard deviation (degrees) Resolution (Angstroms) e. Standard deviation of Chi- trans angle Resolution (Angstroms) Standard deviation (degrees) Resolution (Angstroms). Plot statistics Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean a. Chi-1 gauche minus st dev BETTER b. Chi-1 trans st dev BETTER c. Chi-1 gauche plus st dev BETTER d. Chi-1 pooled st dev BETTER e. Chi- trans st dev BETTER _5.ps

9 1 1 A deviate by more than. st. devs. from ideal Page 1 SN I AQYKV I DHAYDVV I I GAGGAGLRAAMGLGEAGFKTAVVTKMFPTRSHTTAAQGG I NAALGSMNPDDWKWHFYDTVKGSDWLGDQNAMHYLTRNAVEA Chi1-chi Chi3 & chi + * + + * * * *. *.. *.... *. + *.. + *. * *+. + * + * * + * + * + * + * * + * + *..... * * * * * * + * *. *. * * * *+.. * * * *..... * * * + * * * * * * * + * *.. + *. * + * * *+.. * * + * + * + *. + * * + * + *.. + * * * * _.ps

10 Page deviate by more than. st. devs. from ideal VTELENFGMPFSRTPEGK I YQRSFGGQSNNYGKGGVAKRTCCVADRTGHSMLHTLYGNSLRCHCTFF I EYFALDLLMDKGRCVGV I ALCLEDGT I HRFRS Chi1-chi Chi3 & chi * * *. * + * *. *.. * + * * *. * * + * *. * *... * + * * *+. * + * *. * * *.. *. * + * + * * *. * * *+. * ** * * + + * * * *. * * * * * * *. * * * *. * *. * 1. * * + * + + * * + * * * * * *.. * * * * * *. *. * *. * * * * * *. * * + * * *. *. * * * * * + * * _.ps

11 Page deviate by more than. st. devs. from ideal KRT I VATGGYGRAYFSCTTAHMNTGDGTALATRAG I ALEDLEF I QFHPTG I YGVGCL I TEGSRGEGGFLVNSEGERFMERYAPKAKDLASRDVVSRAET I Chi1-chi Chi3 & chi * * +. * * * *. * +... * *.. *.... * + *. * *... * *. * *+. * + * + * + * * * * * + * * * + * + * * + * *+ * * + * * ** *.. * *+ * + * * + * * + * + * * * + * *. *.... * + * *+ * *. * * * * * +. * * * * * * * + * + *. * **. * +.. * + * + * * * _.ps

12 Page deviate by more than. st. devs. from ideal E IMEGRGVGPEKDH I YLQLHHLPAEQLHQRLPG I SETAK I FAGVDVTKEP I PV I PTVHYNMGG I PTNYKAQV I KYTKEGGDK I VPGLYACGECACHSVHG Chi1-chi Chi3 & chi _.ps * + * * * * * + * * *. * * * *. + *. + * * + *. * *+. + * + *.. * * * *. * *+ + * * * ** * * * * * *. *. * * * * **+ *. * * **. + *. + * + * * ** * * * *. + * * * *. *. * ** * *. * * * * * * *+ * * *+ *.. * *.. + * * *. + * + *. * + *. *. *... * * c = cis-peptide + c c

13 Page deviate by more than. st. devs. from ideal ANRLGANSLLDAVVFGRACS I N I KEELKPDEK I PELPEGAGEES I ANLDAVRYANGDVPTAELRLTMQKTMQKHAGVFRRGD I LAEGVKKMMDLFKELKR Chi1-chi Chi3 & chi. * * + * * * + * + * + *. * *+ * +. * + * * +.. * +. *.. * * + * + * ** * + * *. * + *. * + * * * ** * + *... * * + *... * * * +.. * *. * * * * + *. *. * * + *. *. *. * + * + * *+ * + * + * *+. * * + * * * ** * * + * *... * * * * +. * +. * + * * *+ * *+ * * * * _.ps

14 Page deviate by more than. st. devs. from ideal LKTTDRSL IWNSDLTESLELQNLMLNATQT I VAAENRKESRGAHARDDFPKREDEYDYSKP I EGQTKRPFEKHWRKHTLTKQDPRTGH I TLDYRPV I DKT Chi1-chi Chi3 & chi * * * *.. * * + * * *+. * **. * *+. *. * * * *+ *. * *.. * * * * + * + * * + * * * *.. + * + * + * * + *... *. * * *. * + * + * * * * * * + * * ** * + * *. * *+ * * + *.. + * * + * + * *.... * + * * * + *. * *+ * *+ * *. * * + * * + * *. * + *. * + * * _.ps

15 deviate by more than. st. devs. from ideal B Page 7 LDPAEVDWI PP I I RSY KR I KTFE I YRFNPEEPGAKPKLQKFDVDLDKCGTMVLDAL I K I KNEVDPTLTFRRSCREG I CGSCAMN I AGENT Chi1-chi Chi3 & chi *. *... * * + * * * +... * +. * * * * * * + * + * + * *. *.. * * *+. * + * + * * + * + * + * * * +.. * *+.. * * * + * + * * * ** * * * * * * + *. * * * * * *+ * * * *. * *+. * + * + * + * * * * *+... * * * *+. *. *. * * *. * _.ps

16 Page deviate by more than. st. devs. from ideal LAC I CN I DQNTSKTTK I YPLPHMFV I KDLVPDMNLFYAQYAS I QPWLQKKTK I NLGEKQQYQS I KEQEKLDGLYEC I LCACCSASCPSYWWNADKYLGPA Chi1-chi Chi3 & chi * * 1 + * * * *. + * *. + *. + * + * + * + * * * * * * * *. * + * + *. * * * * * *. * + * * ** * + * * *+ * + *. *. * *. * * * * *.... *. * * * * * **+ + * * * + *. * * + *. * * + *. * *+ * * + * *.. + * *. *. * *. + *... * + *. * * * * + * * *. * * * * * * _.ps

17 deviate by more than. st. devs. from ideal C Page 9 VLMQAYRWI I DSRDDSAAERLARMQDGFSAFKCHT IMNCTKTCPKHLNPARA I GE I KMLLTKMKTKPAPLPTPANF EKTP I QVWGWDYLM Chi1-chi Chi3 & chi * * * + * *.. *. * * * * * * *. * * * * *.. + *. * + * * *. * *. + * + * * *. *. *. + *. * * * + * * + *.. + * + * * *. * *. + * *. *. * *. * *+ * + * + * * *. + * + * *. + *. *.. + *. *. *.. + * *. *. + * _.ps

18 Page deviate by more than. st. devs. from ideal RQRALKRP I APHLT I YKPQMTWMVSGLHRVTGCAMAGTLL I GGVGF SVLPLDFTTFVEF I RGLG I PWV I LDTFKF I I AF P I AFHTLNG I RF I GFDMAKGT Chi1-chi Chi3 & chi + * * *. *. + *. * *. * * *.. + * + * + * *. + * * ** * *. + * + * * * * * + * + * + *. + * * + * * * *. * + * * * + *. * * * + * + * * * *. *. + *.. * * * * * * * + *. + * + * * *.. + * + *... *. * * * * + * * * * * * * *+ * *. + * * * *.. + * *. + * + * * * _.ps

19 deviate by more than. st. devs. from ideal D Page 11 D I PS I YRGAYLVLGLAAL I SLAVVVYPRWERHKKATLPT TSAAVTGAAPPQFDP I AAEKGFKPLHSHGTLFK I ERYFAAAMVPL I PAAYF Chi1-chi Chi3 & chi * + * * + * * * * * * * *. * * * * + * *. * *+ + * *.. + * * * * *+. * + * * * * * *+ + * * *+ * **+ + * * *+ * *.. *+ * * * **+ + *.... * + * *. + * *. *. * *+ * * * * * ** * *** * * + * + *. + * * + *. * + * + * * + * * * *. * *. * * *+ + *. + * * * * * _.ps

20 deviate by more than. st. devs. from ideal E Page 1 I HGREMDLCLALALTLHVHWGVWGVVNDYGRPFVLGDTLAAAVRVGAY I FTACLLAGLLYFNEHDVGLTRAFEMVWEL SN I AQYKV I DHA Chi1-chi Chi3 & chi + * + * * + * * * + * *+ * *.. * * * * * *. * * * *. *.. * * * *.. * * * *. * * *. * * * **+ * + * * + * + *. *. * * + * * * * *. *. * * * *. * *+ + * *. + * * + * + * * + * + *.. * * + * * + * * **. + * * **+ * *+ * * * *. * _.ps

21 Page deviate by more than. st. devs. from ideal YDVV I I GAGGAGLRAAMGLGEAGFKTAVVTKMFPTRSHTTAAQGG I NAALGSMNPDDWKWHFYDTVKGSDWLGDQNAMHYLTRNAVEAVTELENFGMPFS Chi1-chi Chi3 & chi + * * *. * * * + *. * * * *.. + *. * + * + * * *. + * + * + * + * * *. *.. * * * + *. * * * *. *. * * * **. * * + *.... * + *. * *. * * * * + * *. * + * *. * + * * *+.. * *+ + *. + * * + * * * *. * * + * + * *. * * + * *. * + * + * * + * * * * _.ps

22 Page deviate by more than. st. devs. from ideal RTPEGK I YQRSFGGQSNNYGKGGVAKRTCCVADRTGHSMLHTLYGNSLRCHCTFF I EYFALDLLMDKGRCVGV I ALCLEDGT I HRFRSKRT I VATGGYGR Chi1-chi Chi3 & chi * * *.. * * * * *+. *. *. * *+ + * * + * * *+. * * * * *+. + *. * * + * * *. + * * ** + * * ** * * * * * * * * *. * * *. *... * * *. + * * * * + * + + * * * + * * * *. * * * * * + *. *. + *.. + * + * * * *. * * + * + *. * *. + *. * * *+. *. *. * **. * *.. * _.ps

23 Page deviate by more than. st. devs. from ideal AYFSCTTAHMNTGDGTALATRAG I ALEDLEF I QFHPTG I YGVGCL I TEGSRGEGGFLVNSEGERFMERYAPKAKDLASRDVVSRAET I E IMEGRGVGPEK Chi1-chi Chi3 & chi.. *... * * *. * *... * *+ * * * *. * * + *.. + *..... * * *+ + * * + * * **. * ** * * *+. + *. * *+ + * + * + * * + * * *.... *.. * * + * * *+ * *. * * * * + *. * * *. * **. + * + *. * **. *. + * + * * *. * * + * * + *. + * * *+ * **. * * + * * * _.ps

24 Page deviate by more than. st. devs. from ideal DH I YLQLHHLPAEQLHQRLPG I SETAK I FAGVDVTKEP I PV I PTVHYNMGG I PTNYKAQV I KYTKEGGDK I VPGLYACGECACHSVHGANRLGANSLLDA Chi1-chi Chi3 & chi _.ps * * *. * *+. + * + *.. + * *.. + * * *+. * * *. *. *.. *. * * * ** * 7. * * *. + * * * + * * ** * *. * * * * * *+. *. * *+ + *.. * * * *... + *. * * * * * * + * *. + *. * * * * * * *+ + *.. * *. + * * + *.. *. *. * * * * *+ + * * * * ** * *. + * * *+ * c = cis-peptide c c

25 Page deviate by more than. st. devs. from ideal VVFGRACS I N I KEELKPDEK I PELPEGAGEES I ANLDAVRYANGDVPTAELRLTMQKTMQKHAGVFRRGD I LAEGVKKMMDLFKELKRLKTTDRSL IWNS Chi1-chi Chi3 & chi. * + * + * * * + * * + * + * * + * +. * + * * + * + * + * * +. * *+. * + * + *. *.. * + * *.. * *.... * * * + * *.. * *. * +... * + *. * * + * * * * + * **... *. * *. *. * * * *. * *+ * * * *. * +. * * * * * **. * + * * * * +. * * *+. * +. * ** * + * _.ps

26 Page deviate by more than. st. devs. from ideal DLTESLELQNLMLNATQT I VAAENRKESRGAHARDDFPKREDEYDYSKP I EGQTKRPFEKHWRKHTLTKQDPRTGH I TLDYRPV I DKTLDPAEVDWI PP I Chi1-chi Chi3 & chi + * * *. * + * * * * *.. * *. * + * + * * * * + *.. * * + * * * * * + *. *. + * * * * * + * * + * * * + * * ** * + + * *. * * * * * + * + *. * * * * + * *. * + * * * * * *... * *+ *. * * * *.. + *. * *. + * + *. + * *. * * *... * * + * * * * _.ps

27 deviate by more than. st. devs. from ideal F Page 19 I RSY KR I KTFE I YRFNPEEPGAKPKLQKFDVDLDKCGTMVLDAL I K I KNEVDPTLTFRRSCREG I CGSCAMN I AGENTLAC I CN I DQNTS * Chi1-chi Chi3 & chi * *. *. * * * + * + * * + * + * * + *.. * * *+ + * * * * + * * * *. * + *.. * *. * * * + *.. * * * * *... *. + * *.5 * * *. * *.. * * + *. + * * * * * * * *. * **. + *.. *. * *. + *. *.. + * + * + * * * * + * * _.ps

28 Page deviate by more than. st. devs. from ideal KTTK I YPLPHMFV I KDLVPDMNLFYAQYAS I QPWLQKKTK I NLGEKQQYQS I KEQEKLDGLYEC I LCACCSASCPSYWWNADKYLGPAVLMQAYRWI I DS Chi1-chi Chi3 & chi * *+ * + *. * *. * * * * *. * *. * ***.. + * * **+ * ** *. * *. * * * + * + *. *... + * * * * + * * * ***. * *+ * * * * * + * * * + * + * * * *. * * + * + * * *. * *. *. + * * *... + * * * *. *. + * *. * * *. * * *.. * *.. + * + *. * *. + * _.ps

29 deviate by more than. st. devs. from ideal G Page 1 RDDSAAERLARMQDGFSAFKCHT IMNCTKTCPKHLNPARA I GE I KMLLTKMKTKPAPLPTPANF EKTP I QVWGWDYLMRQRALKRP I APH Chi1-chi Chi3 & chi. * * + * + * + * +.. * * + * + * + * +. * * +. * * * *+. * +. * * * + *. * + * *. * * * * * + * * +. * * * * *.. * * * +. * * * + * * * * * +. * * ** *. * +.. *. * +. *. * *.. * * * + * * * * * + * + * * * * * *.. * * * _.ps

30 Page deviate by more than. st. devs. from ideal LT I YKPQMTWMVSGLHRVTGCAMAGTLL I GGVGF SVLPLDFTTFVEF I RGLG I PWV I LDTFKF I I AF P I AFHTLNG I RF I GFDMAKGTD I P S I YRGAYLV Chi1-chi Chi3 & chi + + * * + + * * *. * * * *. * * *. + * + * + *. * * * + * + * + * * * * *.. + *. *. *. + * * *. * + *. *. * * *. *. + * * + * * * + * + * * * + *. * * * + *.. * * * + * * * * + *. + *. * + * * * + * + *.. *.. * * * * * + * + * + * + * *.. * + * * * * + * + * _.ps

31 deviate by more than. st. devs. from ideal H Page 3 LGLAAL I SLAVVVYPRWERHKKATLPT TSAAVTGAAPPQFDP I AAEKGFKPLHSHGTLFK I ERYFAAAMVPL I PAAYF I HGREMDLCLAL Chi1-chi Chi3 & chi * * * * + * * * + *. *. * * * ** * * * **. * * * + * * * * * + * * *+ + * * *+ + * * *+.. * * * 5.. * *+ * *. + * * * + * * * * * * *... * *+. + * * ** * ** + * * * * *.. * * *. * * * * * * *.. * * * * * + * *. + * + * * * * + * + * * * * * + * * * + *. * _.ps

32 Page deviate by more than. st. devs. from ideal ALTLHVHWGVWGVVNDYGRPFVLGDTLAAAVRVGAY I FTACLLAGLLYFNEHDVGLTRAFEMVWEL * * *+ * * * + * * +. * * * * * * * + * + * * ** * + * + *. * *+ * *+ * + *. * +.. * * * + * +. * *.. * * + * + * * * + * * * * +. * * *+ * *+. * *. * + *.. * * * * * * * *+ * *. Chi1-chi Chi3 & chi Ave _.ps

33 C-N (except Pro) Main-chain bond lengths C-N (Pro) C-O Page CA-C (except Gly) CA-C (Gly) CA-CB (Ala) CA-CB (Ile,Thr,Val) CA-CB (the rest) N-CA (except Gly,Pro) N-CA (Gly) N-CA (Pro) Black bars >. st. devs. from mean. Solid and dashed lines represent the mean and standard deviation values as per Engh & Huber small-molecule data. _7.ps

34 CA-C-N (except Gly,Pro) Main-chain bond angles CA-C-N (Gly) CA-C-N (Pro) Page O-C-N (except Pro) O-C-N (Pro) C-N-CA (except Gly,Pro) C-N-CA (Gly) C-N-CA (Pro) CA-C-O (except Gly) CA-C-O (Gly) CB-CA-C (Ala) CB-CA-C (Ile,Thr,Val) Black bars >. st. devs. from mean. Solid and dashed lines represent the mean and standard deviation values as per Engh & Huber small-molecule data. _.ps

35 CB-CA-C (the rest) Main-chain bond angles N-CA-C (except Gly,Pro) N-CA-C (Gly) Page N-CA-C (Pro) N-CA-CB (Ala) N-CA-CB (Ile,Thr,Val) N-CA-CB (Pro) N-CA-CB (the rest) Black bars >. st. devs. from mean. Solid and dashed lines represent the mean and standard deviation values as per Engh & Huber small-molecule data. _.ps

36 RMS distances from planarity ARG ASN ASP Page GLN GLU HIS PHE TRP TYR Histograms showing RMS distances of planar atoms from best-fit plane. Black bars indicate large deviations from planarity: RMS dist >.3 for rings, and >. otherwise. _9.ps

Supplementary Information

Supplementary Information Supplementary Figure S1 The scheme of MtbHadAB/MtbHadBC dehydration reaction. The reaction is reversible. However, in the context of FAS-II elongation cycle, this reaction tends