A new motif in the formation of peptide nanotubes: the crystallographic signature.
Ray, Sudipta; Haldar, Debasish; Drew, Michael G. B.; Banerjee, Arindam; Organic letters 6 (2004) 4463–4465; doi:10.1021/ol048253a

data_1506958
_publ_section_title
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 A new motif in the formation of peptide nanotubes: the crystallographic
 signature.
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_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              4463
_journal_page_last               4465
_journal_paper_doi               10.1021/ol048253a
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C29 H39 N3 O8'
_chemical_formula_weight         557.63
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.882(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.300(29)
_cell_length_b                   5.062(6)
_cell_length_c                   25.970(26)
_cell_measurement_temperature    293(2)
_cell_volume                     3114(6)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9119
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.14(176)
_refine_ls_extinction_coef       0.0040(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.185
_refine_ls_goodness_of_fit_obs   1.272
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5580
_refine_ls_number_restraints     1
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_refine_ls_restrained_S_obs      1.271
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_obs          0.0776
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+1.0067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1839
_refine_ls_wR_factor_obs         0.1603
_reflns_number_observed          4169
_reflns_number_total             5582
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol048253asi20041012_112030.cif
_cod_data_source_block           x
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+1.0067P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+1.0067P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3114.1(61)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               1506958