A β-turn retro-enantiomeric analogue of achatin-I, H‒<small>D</small>-Asp-[γCONH]-<small>D</small>-Ala‒<small>L</small>-Phe‒Gly‒OH
Doi, Mitsunobu; Asano, Akiko; Ishida, Toshimasa; Minakata, Hiroyuki; Nomoto, Kyosuke; Acta Crystallographica Section C 55 (1999) 422–424; doi:10.1107/S0108270198012141

data_2008305
_publ_section_title
;A \b-turn retro-enantiomeric analogue of achatin-I,
 H--<small>D</small>-Asp-[\gCONH]-<small>D</small>-Ala--<small>L</small>-Phe--Gly--OH
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              422
_journal_page_last               424
_journal_paper_doi               10.1107/S0108270198012141
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C18 H24 N4 O7'
_chemical_formula_weight         408.41
_chemical_name_common            d[gamma]afg
_chemical_name_systematic
;
 Retro-enantiomeric [gammaCONH]-achatin-I,
 H-D-Asp-[\gCONH]-D-Ala-L-Phe-Gly-OH
;
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.517(3)
_cell_length_b                   23.533(5)
_cell_length_c                   5.1124(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      19.78
_cell_volume                     1987.2(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1991)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku RU200'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0087
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3910
_diffrn_reflns_theta_full        64.61
_diffrn_reflns_theta_max         64.61
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.298
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_coef       0.0148(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         '3331 reflections, including Friedel pairs'
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0483P)^2^+2.3831P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.143
_reflns_number_gt                3107
_reflns_number_total             '1969 reflections, plus 1362 Friedel pairs'
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1074.cif
_cod_data_source_block           sx1074
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0483P)^2^+2.3831P] 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^)+(0.0483P)^2^+2.3831P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               2008305