The Role of Electrostatics in Siderophore Recognition by the Immunoprotein Siderocalin1
Trisha M. Hoette; Rebecca J. Abergel; Jide Xu; Roland K. Strong; Kenneth N. Raymond; Journal of the American Chemical Society 130 (2008) 17584–17592; doi:10.1021/ja8074665

data_4108888
_publ_section_title
;
 The Role of Electrostatics in Siderophore Recognition by the
 Immunoprotein Siderocalin1
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17584
_journal_page_last               17592
_journal_paper_doi               10.1021/ja8074665
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C25 H24 N6 O9 Fe K, 2(C3 H7 N O)'
_chemical_formula_sum            'C31 H38 Fe K N8 O11'
_chemical_formula_weight         793.64
_chemical_name_common            'Fe(III) Tren-CAM-(1,2-HOPO)2, K salt'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.8690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0423(14)
_cell_length_b                   10.1042(8)
_cell_length_c                   20.6840(17)
_cell_measurement_reflns_used    3708
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.270
_cell_measurement_theta_min      2.447
_cell_volume                     3553.6(5)
_computing_cell_refinement       'SAINT v.7.34A'
_computing_data_collection       'Bruker APEX2 v.2.1-4'
_computing_data_reduction        'SAINT v.7.34A'
_computing_molecular_graphics    'ORTEP-3 v.1.08'
_computing_publication_material  'ORTEP-3 v.1.08'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'channel cut Si-<111> crystal'
_diffrn_radiation_source         'Advanced Light Source Station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36159
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       plate
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1071P)^2^+8.1479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                4896
_reflns_number_total             6543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8074665_si_003.cif
_cod_data_source_block           ch2
_cod_database_code               4108888