Bridged bicyclic peptides as potential drug scaffolds: synthesis, structure, protein binding and stability
Bartoloni, Marco; Jin, Xian; Marcaida, Maria José; Banha, João; Dibonaventura, Ivan; Bongoni, Swathi; Bartho, Kathrin; Gräbner, Olivia; Sefkow, Michael; Darbre, Tamis; Reymond, Jean-Louis; Chem. Sci. 6 (2015) 5473–; doi:10.1039/C5SC01699A

data_1529064
_publ_section_title
;
 Bridged bicyclic peptides as potential drug scaffolds: synthesis,
 structure, protein binding and stability
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5473
_journal_paper_doi               10.1039/C5SC01699A
_journal_volume                  6
_journal_year                    2015
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 ?
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2015-05-07 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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        (compiled Jan 14 2014,18:38:05)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       prism
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_refine_ls_abs_structure_details
;
 Flack x determined using 2087 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   1.8(10)
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     481
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.2072
_refine_ls_R_factor_gt           0.157
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1371P)^2^+60.5412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3787
_refine_ls_wR_factor_ref         0.411
_reflns_Friedel_coverage         0.787
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_reflns_number_gt                7552
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_cod_depositor_comments
'Adding full bibliography for 1529064--1529068.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1529064