Crystal structure of the insect neuropeptide proctolin.
Howard, Judith A. K.; Yufit, Dmitry S.; Chetina, Olga V.; Teat, Simon J.; Capelli, Silvia C.; Pattison, Philip; Organic & biomolecular chemistry 8 (2010) 5110–5112; doi:10.1039/c0ob00345j

data_7153483
_publ_section_title
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 Crystal structure of the insect neuropeptide proctolin.
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_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5110
_journal_page_last               5112
_journal_paper_doi               10.1039/c0ob00345j
_journal_volume                  8
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety
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4 (C30 H48 N8 O8), 2 (C2 H6 O), 14 (H2 O)
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_chemical_formula_sum            'C31 H42.82 N8 O12'
_chemical_formula_weight         719.56
_chemical_name_common            Proctolin
_chemical_name_systematic        Arg-Tyr-Leu-Pro-Thr
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.710(7)
_cell_length_b                   42.495(9)
_cell_length_c                   15.363(3)
_cell_measurement_reflns_used    8704
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      4.364
_cell_measurement_theta_min      42.502
_cell_volume                     22660(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT v3.07'
_computing_molecular_graphics
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OLEX2: a complete structure solution,
refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
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_computing_publication_material
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OLEX2: a complete structure solution,
refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXM-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6899
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            153126
_diffrn_reflns_theta_full        21.27
_diffrn_reflns_theta_max         21.27
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.066
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             6093
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(11)
_refine_ls_extinction_coef       0.0084(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1852
_refine_ls_number_reflns         27537
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.1072
_refine_ls_shift/su_max          0.602
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
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calc w=1/[\s^2^(Fo^2^)+(0.2500P)^2^+0.0000P]
where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2952
_refine_ls_wR_factor_ref         0.3100
_reflns_number_gt                24149
_reflns_number_total             27537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob00345j.txt
_cod_data_source_block           PROCT
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               7153483