Robust Affinity Standards for Cu(I) Biochemistry
Pritha Bagchi; M. Thomas Morgan; John Bacsa; Christoph J. Fahrni; Journal of the American Chemical Society 135 (2013) 18549–18559; doi:10.1021/ja408827d

data_4121276
_publ_contact_author_address
;
School of Chemistry and Biochemistry, 
Petit Institute for Bioengineering and Bioscience, 
Georgia Institute of Technology, 
901 Atlantic Drive, Atlanta, 
GA 30332, U.S.A.
;
_publ_contact_author_email       fahrni@chemistry.gatech.edu
_publ_contact_author_name        'Christoph J. Fahrni'
_publ_section_title
;
 Robust Affinity Standards for Cu(I) Biochemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18549
_journal_page_last               18559
_journal_paper_doi               10.1021/ja408827d
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'2(C15 H30 S6 O9 N Cu 2-), 7(Na +), 4(H2 O), 3(Cl O4 -)'
_chemical_formula_sum            'C30 H68 Cl3 Cu2 N2 Na7 O34 S12'
_chemical_formula_weight         1780.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2012-11-21
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled Aug 15 2012 15:59:22, GUI svn.r4314)
;
_cell_angle_alpha                82.967(2)
_cell_angle_beta                 84.686(2)
_cell_angle_gamma                64.474(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8246(15)
_cell_length_b                   9.8488(15)
_cell_length_c                   18.657(3)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.052
_cell_measurement_theta_min      2.202
_cell_volume                     1615.2(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 v2011.2-4 (Bruker, 2011)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 diffractometer with APEX2 detector'
_diffrn_measurement_method       '\f and \w scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25301
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.126
_diffrn_reflns_theta_min         2.202
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2012/1 was used for absorption correction.
wR2(int) was 0.0628 before and 0.0436 after correction.
The Ratio of minimum to maximum transmission is 0.5883.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.721
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10289
_refine_ls_number_restraints     572
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.8928P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8718
_reflns_number_total             10289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja408827d_si_002_1.cif
_cod_data_source_block           13a
_cod_database_code               4121276