A natural, single-residue substitution yields a less active peptaibiotic: the structure of bergofungin A at atomic resolution
Gessmann, Renate; Axford, Danny; Brückner, Hans; Berg, Albrecht; Petratos, Kyriacos; Acta Crystallographica Section F 73 (2017) 95–100; doi:10.1107/S2053230X17001236

data_2311091
_publ_section_title
;
 A natural, single-residue substitution yields a less active peptaibiotic:
 the structure of bergofungin A at atomic resolution
;
_journal_coeditor_code           DZ5402SUP1
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_journal_name_full               'Acta Crystallographica Section F'
_journal_page_first              95
_journal_page_last               100
_journal_paper_doi               10.1107/S2053230X17001236
_journal_volume                  73
_journal_year                    2017
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_chemical_name_systematic
;
 ?
;
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_diffrn_reflns_theta_full        25.950
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_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.222
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;
 Flack x determined using 2417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(10)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11590
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_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0767P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.667
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_reflns_number_gt                7756
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_cod_original_cell_volume        9213(4)
_cod_original_formula_sum        'C73 H120 N16 O19.50'
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