A Rationally Designed Turn-Helix Peptide
M. Dhanasekaran; F. Fabiola; V. Pattabhi; S. Durani; Journal of the American Chemical Society 121 (1999) 5575–5576; doi:10.1021/ja984237v

data_4116414
_publ_section_title
;
 A Rationally Designed Turn-Helix Peptide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5575
_journal_page_last               5576
_journal_paper_doi               10.1021/ja984237v
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C33 H74 N9 O12'
_chemical_formula_weight         789.01
_chemical_name_systematic
; 
 ? 
;
_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(1)
_cell_angle_beta                 117.10(1)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            4
_cell_length_a                   28.074(5)
_cell_length_b                   11.287(1)
_cell_length_c                   23.654(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     6672.4(17)
_computing_cell_refinement       'SDP (Frenz, 1978)'
_computing_data_collection
;
Enraf-Nonius CAD-4 Software (Enraf-Nonius, 1989)
;
_computing_data_reduction        'XCAD4-PC (Enraf-Nonius, 1994)'
_computing_molecular_graphics    'Biosym (Biosym Technologies)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \W/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5256
_diffrn_reflns_theta_max         69.91
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9153
_exptl_absorpt_correction_type   'empirical(Parkin, Moezzi & Hope, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.785
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       'prism shaped'
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.136
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    Isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.743
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_obs          0.0988
_refine_ls_shift/esd_max         3.558
_refine_ls_shift/esd_mean        0.142
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1483P)^2^+8.1900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4641
_refine_ls_wR_factor_obs         0.2496
_reflns_number_observed          3437
_reflns_number_total             4967
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja984237v.cif
_cod_data_source_block           octa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1483P)^2^+8.1900P] 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^)+( 0.1483P)^2^+8.1900P] 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        6672(3)
_cod_database_code               4116414