Revisiting the structure of a synthetic somatostatin analogue for peptide drug design
Fili, Stavroula; Valmas, Alexandros; Spiliopoulou, Maria; Kontou, Paraskevi; Fitch, Andrew; Beckers, Detlef; Degen, Thomas; Barlos, Kleomenis; Barlos, Kostas K.; Karavassili, Fotini; Margiolaki, Irene; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619006012

data_2108428
_publ_section_title
;
 Revisiting the structure of a synthetic somatostatin analogue for peptide
 drug design
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619006012
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'C149 N30 O78 S6'
_chemical_formula_weight         3650.14
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2019-04-19T13:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2019-04-19T13:39  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.5453(15)
_cell_length_b                   30.1766(25)
_cell_length_c                   39.798(4)
_cell_volume                     22272(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.299946
_pd_block_id                     2019-04-19T13:39|TOSUBMIT|MAY1|ID31
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        28.008
_pd_meas_2theta_range_min        0.004
_pd_meas_number_of_points        7002
_pd_phase_name                   Orthorhombic
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        28.00787
_pd_proc_2theta_range_min        0.00386
_pd_proc_info_datetime           2019-04-19T13:39:45
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
  1:    145.132 2:    66.2011 3:    4.06665 4:   -47.7892    
  5:   -5.02252 6:    5.43417 7:    4.79478 8:   -3.54839    
  9:  -0.640357    10:    1.12381    11:    1.89104    12:  -7.747810E-02
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 5 with  16 terms
 Profile function not installed.
 This is an error & should not happen!
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.1068
_pd_proc_ls_prof_wR_expected     0.0803
_pd_proc_ls_prof_wR_factor       0.1386
_pd_proc_number_of_points        7002
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   8.90
_refine_ls_matrix_type           userblocks
_refine_ls_number_parameters     823
_refine_ls_number_restraints     643
_refine_ls_R_Fsqd_factor         0.31202
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        2.686
_reflns_d_resolution_low         19.899
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
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_reflns_limit_l_min              0
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_cod_data_source_block           I
_cod_original_cell_volume        22272.2(33)
_cod_database_code               2108428