A peptide sequence containing a hydroxy acid residue: (<i>S</i>)-2-hydroxy-3-methylbutanoyl-<small>L</small>-alanyl-<small>L</small>-proline benzyl ester (H‒<small>L</small>-Hmb‒<small>L</small>-Ala‒<small>L</small>-Pro‒OBzl)
Oku, Hiroyuki; Shichiri, Kazuaki; Yamada, Keiichi; Katakai, Ryoichi; Acta Crystallographica Section E 59 (2003) o1413–o1415; doi:10.1107/S1600536803018701

data_2202275
_publ_section_title
;A peptide sequence containing a hydroxy acid residue:
 (<i>S</i>)-2-hydroxy-3-methylbutanoyl-<small>L</small>-alanyl-<small>L</small>-proline
 benzyl ester
 (H--<small>L</small>-Hmb--<small>L</small>-Ala--<small>L</small>-Pro--OBzl)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1413
_journal_page_last               o1415
_journal_paper_doi               10.1107/S1600536803018701
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C20 H28 N2 O5'
_chemical_formula_moiety         'C20 H28 N2 O5'
_chemical_formula_sum            'C20 H28 N2 O5'
_chemical_formula_weight         376.45
_chemical_melting_point          405
_chemical_name_systematic
;
(S)-2-Hydroxy-3-methylbutanoyl-L-alanyl-L-proline benzyl ester
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.394(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8977(7)
_cell_length_b                   10.1767(16)
_cell_length_c                   16.941(2)
_cell_measurement_reflns_used    9297
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      4.3
_cell_volume                     1013.8(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection
'RAPID-AUTO (Molecular Structure Corporation & Rigaku Corporation, 2003)'
_computing_data_reduction
'CrystalStructure (Molecular Structure Corporation & Rigaku Corporation, 2003)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16496
_diffrn_reflns_theta_full        65.50
_diffrn_reflns_theta_max         65.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             404.00
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1844
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979),
25758.0000 31369.7000 698.5290
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                1799
_reflns_number_total             1844
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ac6056.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2202275
_cod_database_fobs_code          2202275