A minimal length rigid helical peptide motif allows rational design of modular surfactants
Sudipta Mondal; Maxim Varenik; Daniel Nir Bloch; Yoav Atsmon-Raz; Guy Jacoby; Lihi Adler-Abramovich; Linda J.W. Shimon; Roy Beck; Yifat Miller; Oren Regev; Ehud Gazit; Nature Communications 8 (2017) 14018–; doi:10.1038/ncomms14018

data_1547893
_publ_section_title
;
 A minimal length rigid helical peptide motif allows rational design of
 modular surfactants
;
_journal_name_full               'Nature Communications'
_journal_page_first              14018
_journal_paper_doi               10.1038/ncomms14018
_journal_volume                  8
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C41 H62 N7 O8, 5.25(H2 O)'
_chemical_formula_sum            'C41 H72.5 N7 O13.25'
_chemical_formula_weight         875.55
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                81.370(6)
_cell_angle_beta                 78.531(5)
_cell_angle_gamma                80.367(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0081(10)
_cell_length_b                   11.0439(11)
_cell_length_c                   20.174(2)
_cell_measurement_reflns_used    28139
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.85
_cell_volume                     2352.4(4)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28139
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.865
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_correction_T_min  0.9864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       needle
_exptl_crystal_F_000             947
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 3859 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         15363
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.2390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.748
_reflns_Friedel_fraction_max     0.733
_reflns_number_gt                11680
_reflns_number_total             15363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms14018-s2.cif
_cod_data_source_block           SHR-FLLF
_cod_depositor_comments
;

2019-07-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1751.11
_cod_original_formula_moiety         '2(C41 H62 N7 O8), 10.5(H2 O)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2352.3(4)
_cod_original_formula_sum        'C82 H145 N14 O26.50'
_cod_database_code               1547893
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              32975
_shelx_hkl_checksum              94173