Hippuryl-<small>L</small>-histidyl-<small>L</small>-leucine, a Substrate for Angiotensin Converting Enzyme
Vrielink, A.; Obel-Jorgensen, A.; Codding, P. W.; Acta Crystallographica Section C 52 (1996) 1300–1302; doi:10.1107/S0108270195016180

data_2004845
_publ_section_title
;
 Hippuryl-<small>L</small>-histidyl-<small>L</small>-leucine, a
 Substrate for Angiotensin Converting Enzyme
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1300
_journal_page_last               1302
_journal_paper_doi               10.1107/S0108270195016180
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C21 H27 N5 O5, 5H2 O'
_chemical_formula_sum            'C21 H37 N5 O10'
_chemical_formula_weight         519.56
_chemical_name_systematic        Hippuryl-L-Histidyl-L-Leucine
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.055(2)
_cell_length_b                   14.974(4)
_cell_length_c                   17.825(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      8.7
_cell_volume                     2683.8(12)
_computing_cell_refinement
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_data_collection       'DATCOL for CAD-4 (Enraf-Nonius, 1981)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4F diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4726
_diffrn_reflns_theta_max         22.43
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .189
_refine_diff_density_min         -.202
_refine_ls_abs_structure_details 'Flack H D (1983)'
_refine_ls_abs_structure_Flack   -2.(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_goodness_of_fit_obs   0.986
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_restrained_S_obs      0.986
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_obs          0.0671
_refine_ls_shift/esd_max         0.019
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^]
with P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1885
_refine_ls_wR_factor_obs         0.1521
_reflns_number_observed          2418
_reflns_number_total             3467
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1197.cif
_cod_data_source_block           Hip-L-His-L-Leu
_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 
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_cod_database_code               2004845