Circular Dichroism Spectrum of a Peptide 310-Helix
Claudio Toniolo; Alessandra Polese; Fernando Formaggio; Marco Crisma; Johan Kamphuis; Journal of the American Chemical Society 118 (1996) 2744–2745; doi:10.1021/ja9537383

data_4117114
_publ_section_title
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 Circular Dichroism Spectrum of a Peptide 310-Helix
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2744
_journal_page_last               2745
_journal_paper_doi               10.1021/ja9537383
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C60 H104 N8 O11'
_chemical_formula_weight         1113.51
_chemical_name_common            Z-[L-(alphaMe)Val]8-OtBu
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.631(2)
_cell_length_b                   19.482(2)
_cell_length_c                   18.518(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     6721.5(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       '\q-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0095
_diffrn_reflns_av_sigmaI/netI    0.1638
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8822
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.208
_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   -0.34(203)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.715
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     700
_refine_ls_number_reflns         8815
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.726
_refine_ls_restrained_S_obs      1.178
_refine_ls_R_factor_all          0.2693
_refine_ls_R_factor_obs          0.0568
_refine_ls_shift/esd_max         0.244
_refine_ls_shift/esd_mean        0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0931P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1872
_refine_ls_wR_factor_obs         0.1399
_reflns_number_observed          2425
_reflns_number_total             8816
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9537383.cif
_cod_data_source_block           mar64
_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^)+(0.0931P)^2^+0.0000P] 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^)+(0.0931P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4117114