Cyclic lipoundecapeptide tensin from <i>Pseudomonas fluorescens</i> strain 96.578
Henriksen, Anette; Anthoni, Uffe; Nielsen, Tommy H.; Sørensen, Jan; Christophersen, Carsten; Gajhede, Michael; Acta Crystallographica Section C 56 (2000) 113–115; doi:10.1107/S0108270199013414

data_2010528
_publ_section_title
;
 Cyclic lipoundecapeptide tensin from <i>Pseudomonas fluorescens</i>
 strain 96.578
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              113
_journal_page_last               115
_journal_paper_doi               10.1107/S0108270199013414
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C67 H115 N12 O20, C4 H8 O2, 2H2 O'
_chemical_formula_sum            'C71 H127 N12 O24'
_chemical_formula_weight         1532.84
_chemical_name_common            Putidin
_chemical_name_systematic
;
S-\b-hydroxydecanoyl-D-Leu-D-Asp-D-allo-Thr-D-Leu-D-Leu-D-Ser-L-Leu-
D-Gln-L-Leu-L-Ile-L-Glu:ethylacetate:dihydrate
;
_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                   13.245(10)
_cell_length_b                   21.984(10)
_cell_length_c                   30.732(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122.0(2)
_cell_measurement_theta_max      43.62
_cell_measurement_theta_min      40.29
_cell_volume                     8948(8)
_computing_cell_refinement       'CAD-4  Express'
_computing_data_collection       'CAD-4  Express (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_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      122.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0874
_diffrn_reflns_av_sigmaI/netI    .0871
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21476
_diffrn_reflns_theta_full        74.96
_diffrn_reflns_theta_max         74.96
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        5.6
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    .708
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .15
_refine_diff_density_max         .41
_refine_diff_density_min         -.40
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   -.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         11858
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          .0975
_refine_ls_R_factor_gt           .0704
_refine_ls_shift/su_max          .025
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1131P)^2^+1.4802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2050
_reflns_number_gt                8739
_reflns_number_total             11858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1059.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 212121'
_cod_database_code               2010528
_cod_database_fobs_code          2010528