Pseudophomins A and B, a class of cyclic lipodepsipeptides isolated from a <i>Pseudomonas</i> species
Quail, J. Wilson; Ismail, Nargis; Pedras, M. Soledade C.; Boyetchko, Susan M.; Acta Crystallographica Section C 58 (2002) o268–o271; doi:10.1107/S0108270102004432

data_2012679
_publ_section_title
;
 Pseudophomins A and B, a class of cyclic lipodepsipeptides isolated
 from a <i>Pseudomonas</i> species
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o268
_journal_page_last               o271
_journal_paper_doi               10.1107/S0108270102004432
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C57 H101 N9 O16, H2 O'
_chemical_formula_moiety         'C57 H101 N9 O16, H2 O'
_chemical_formula_sum            'C57 H103 N9 O17'
_chemical_formula_weight         1186.48
_chemical_name_common            'pseudophomin B'
_chemical_name_systematic
;
\b-hydroxydodecanoyl-L-Leu-D-Glu-D-allo-Thr-D-Ile-D-Leu-D-Ser-L-Leu-
D-Ser-L-Ile
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.245(2)
_cell_length_b                   18.870(3)
_cell_length_c                   24.558(4)
_cell_measurement_reflns_used    5508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.08
_cell_measurement_theta_min      2.99
_cell_volume                     6601.3(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Xtal3.7 (Hall et al., 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'confocal Max-Flux optics (greens)'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30846
_diffrn_reflns_theta_full        71.67
_diffrn_reflns_theta_max         71.30
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.7347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.312
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.10(17)
_refine_ls_extinction_coef       0.00052(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         11751
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0655P)^2^+1.5509P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                9543
_reflns_number_total             11751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1644.cif
_cod_data_source_block           II
_cod_original_cell_volume        6601.7(18)
_cod_original_sg_symbol_Hall     'p 2ac 2ab'
_cod_database_code               2012679