Sequence dependent folding motifs of the secondary structures of Gly-Pro and Pro-Gly containing oligopeptides
Kumar, Satish; Borish, Kshetrimayum; Dey, Sanjit; Nagesh, Jayashree; Das, Aloke; Physical Chemistry Chemical Physics  (2022) –; doi:10.1039/D2CP01306A

data_7245220
_publ_section_title
;
 Sequence dependent folding motifs of the secondary structures of Gly-Pro
 and Pro-Gly containing oligopeptides
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D2CP01306A
_journal_year                    2022
_chemical_formula_moiety         C20H29N3O5
_chemical_formula_sum            'C20 H29 N3 O5'
_chemical_formula_weight         391.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-10 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.551(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7946(9)
_cell_length_b                   9.3562(8)
_cell_length_c                   18.9259(16)
_cell_measurement_reflns_used    11317
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.170
_cell_measurement_theta_min      2.234
_cell_volume                     2012.1(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.1816
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43764
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.170
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    0.093
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       plateshape
_exptl_crystal_F_000             840
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 1546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(6)
_refine_ls_extinction_coef       0.0039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11317
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2075
_refine_ls_R_factor_gt           0.0837
_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^)+(0.0334P)^2^+0.6701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                5555
_reflns_number_total             11317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cp01306a3.cif
_cod_data_source_block           mo_GlydPro_0m_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        C20H29N3O5
_cod_database_code               7245220
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              5378