Cyclic lipoundecapeptide amphisin from <i>Pseudomonas</i> sp. strain DSS73
Sørensen, Dan; Nielsen, Tommy H.; Christophersen, Carsten; Sørensen, Jan; Gajhede, Michael; Acta Crystallographica Section C 57 (2001) 1123–1124; doi:10.1107/S0108270101010782

data_2012193
_publ_section_title
;
 Cyclic lipoundecapeptide amphisin from <i>Pseudomonas</i> sp. strain
 DSS73
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1123
_journal_page_last               1124
_journal_paper_doi               10.1107/S0108270101010782
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C66 H114 N12 O20, 4H2 O'
_chemical_formula_moiety         'C66 H114 N12 O20, 4H2 O'
_chemical_formula_sum            'C66 H122 N12 O24'
_chemical_formula_weight         1467.76
_chemical_name_common            'Amphisin tetrahydrate'
_chemical_name_systematic
;
R-\b-hydroxydecanoyl-D-Leu-D-Asp-D-allo-Thr-D-Leu-D-Leu-D-Ser-L-Leu-
D-Gln-L-Leu-L-Ile-L-Asp tetrahydrate
;
_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                   12.329(10)
_cell_length_b                   20.245(10)
_cell_length_c                   31.691(10)
_cell_measurement_temperature    293(2)
_cell_volume                     7910(8)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'XPRESS (MacScience, 1989)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'VMD (Humphrey et al., 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71075
_diffrn_reflns_av_R_equivalents  .0373
_diffrn_reflns_av_sigmaI/netI    .0245
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            71388
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .559
_refine_diff_density_min         -.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         9869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .863
_refine_ls_R_factor_all          .0566
_refine_ls_R_factor_gt           .0437
_refine_ls_shift/su_max          .053
_refine_ls_shift/su_mean         .006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1550P)^2^+1.0565P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1571
_reflns_number_gt                8726
_reflns_number_total             9869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            da1195.cif
_cod_data_source_block           I
_cod_database_code               2012193
_cod_database_fobs_code          2012193