Formation of bacterial pilus-like nanofibres by designed minimalistic self-assembling peptides
Tom Guterman; Micha Kornreich; Avigail Stern; Lihi Adler-Abramovich; Danny Porath; Roy Beck; Linda J. W. Shimon; Ehud Gazit; Nature Communications 7 (2016) 13482–; doi:10.1038/ncomms13482

data_1548037
_publ_section_title
;
 Formation of bacterial pilus-like nanofibres by designed minimalistic
 self-assembling peptides
;
_journal_name_full               'Nature Communications'
_journal_page_first              13482
_journal_paper_doi               10.1038/ncomms13482
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C30 H47 N6 O8, H2 O'
_chemical_formula_sum            'C30 H50 N6 O9'
_chemical_formula_weight         638.76
_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                99.369(7)
_cell_angle_beta                 93.376(7)
_cell_angle_gamma                98.820(7)
_cell_formula_units_Z            1
_cell_length_a                   4.9205(10)
_cell_length_b                   11.812(2)
_cell_length_c                   14.637(3)
_cell_measurement_reflns_used    3755
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.03
_cell_volume                     826.4(3)
_computing_cell_refinement       EDNA
_computing_data_collection       MXCube
_computing_data_reduction        EDNA
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'Pilatus 6M'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13647
_diffrn_reflns_point_group_measured_fraction_full 0.449
_diffrn_reflns_point_group_measured_fraction_max 0.407
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.099
_diffrn_reflns_theta_min         2.035
_diffrn_source                   'ESRF ID29'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   EDNA
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         3773
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0794P)^2^+0.3805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                3755
_reflns_number_total             3773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms13482-s2.cif
_cod_data_source_block           tom12h
_cod_database_code               1548037
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-4
_shelx_res_checksum              8319
_shelx_hkl_checksum              63292