Diproline templates as folding nuclei in designed peptides. Conformational analysis of synthetic peptide helices containing amino terminal Pro-Pro segments.
Rai, Rajkishor; Aravinda, Subrayashastry; Kanagarajadurai, Karuppiah; Raghothama, Srinivasarao; Shamala, Narayanaswamy; Balaram, Padmanabhan; Journal of the American Chemical Society 128 (2006) 7916–7928; doi:10.1021/ja060674v

data_4101268
_publ_section_title
;
 Diproline templates as folding nuclei in designed peptides.
 Conformational analysis of synthetic peptide helices containing amino
 terminal Pro-Pro segments.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7916
_journal_page_last               7928
_journal_paper_doi               10.1021/ja060674v
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C39 H60 N6 O8'
_chemical_formula_sum            'C39 H60 N6 O8'
_chemical_formula_weight         740.93
_chemical_name_common            Piv-Pro-Pro-Aib-Leu-Aib-Phe-OMe
_chemical_name_systematic
; 
 Pivaloyl-prolyl-prolyl-alpha-aminoisobutyryl-leucyl-alpha-aminoisobutyryl-
 phenylalanyl-methyl ester
  
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.033(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9099(12)
_cell_length_b                   19.7660(16)
_cell_length_c                   15.7615(13)
_cell_measurement_temperature    293(2)
_cell_volume                     4291.0(6)
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'BRUKER AXS SMART APEX CCD with Mo source'
_diffrn_measurement_method       'omega scan'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31888
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    'riding on C or N to which bonded'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         8383
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1044P)^2^+0.1549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                6406
_reflns_number_total             8383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060674vsi20060129_053807.cif
_cod_data_source_block           ppu65
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4101268