Dipeptide (<i>Z</i>)-Pro-ψ[CO-N(NH~2~)]-Ala-NH^<i>i^</i>Pr
Aubry, Andre; Del Duca, Valerio; Pedone, Carlo; Zerkout, Said; Marraud, Michel; Acta Crystallographica Section C 55 (1999) 439–441; doi:10.1107/S0108270198013675

data_2008233
_publ_contact_author
;
  Dr Andre Aubry
  (LCM3B) Goupe Biocristallographie,
  UPRESA n\% 7036,
  Universite Henri Poincare, Nancy 1, Faculte des Sciences,
  B.P. 239, 54506 Vandoeuvre les Nancy CEDEX, France
;
_publ_section_title
;
 Dipeptide (<i>Z</i>)-Pro-\y[CO-N(NH~2~)]-Ala-NH^<i>i^</i>Pr
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              439
_journal_page_last               441
_journal_paper_doi               10.1107/S0108270198013675
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C19 H28 N4 O4'
_chemical_formula_weight         376.45
_chemical_name_common            Z-Pro\y[CO-N(NH2)]-Ala-NH^i^Pr
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.968(2)
_cell_length_b                   6.003(2)
_cell_length_c                   11.394(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     2022.8(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1704
_diffrn_reflns_theta_max         69.79
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .171
_refine_diff_density_min         -.209
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.6(7)
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.971
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1657
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.170
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_obs          0.0543
_refine_ls_shift/esd_max         0.018
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w  = 1/[s^2^(Fo^2^)+(0.0546P)^2^+2.1592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1588
_refine_ls_wR_factor_obs         0.1163
_reflns_number_observed          1155
_reflns_number_total             1704
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1278.cif
_cod_data_source_block           pro
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[s^2^(Fo^2^)+(0.0546P)^2^+2.1592P] 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^)+(0.0546P)^2^+2.1592P] 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        2022.7(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2008233
_cod_database_fobs_code          2008233