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_2012678
_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          'C55 H97 N9 O16, H2 O'
_chemical_formula_moiety         'C55 H97 N9 O16, H2 O'
_chemical_formula_sum            'C55 H99 N9 O17'
_chemical_formula_weight         1158.43
_chemical_name_common            'pseudophomin A'
_chemical_name_systematic
;
\b-hydroxydecanoyl-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                   14.1390(10)
_cell_length_b                   18.7390(10)
_cell_length_c                   24.473(2)
_cell_measurement_reflns_used    6097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.089
_cell_measurement_theta_min      2.98
_cell_volume                     6484.1(8)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'Xtal3.7 (Hall et al., 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '135mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD2000
_diffrn_measurement_method       'Nonius CCD'
_diffrn_radiation_monochromator  'graded mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.541780
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61093
_diffrn_reflns_theta_full        65.73
_diffrn_reflns_theta_max         65.73
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.263
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(9)
_refine_ls_extinction_coef       0.00210(9)
_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   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         11039
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0590P)^2^+1.1181P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                10778
_reflns_number_total             11039
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bk1644.cif
_cod_data_source_block           I
_cod_database_code               2012678