Simultaneous Recognition of a Carboxylate-Containing Ligand and an Intramolecular Surrogate Ligand in the Crystal Structure of an Asymmetric Vancomycin Dimer
Patrick J. Loll; Anthony E. Bevivino; Brian D. Korty; Paul H. Axelsen; Journal of the American Chemical Society 119 (1997) 1516–1522; doi:10.1021/ja963566p

data_4116935
_publ_contact_author
;
Patrick J. Loll
Department of Pharmacology
University of Pennsylvania School of Medicine
3620 Hamilton Walk
Philadelphia, PA  19104-6084
USA
;
_publ_contact_author_email       loll@pharm.med.upenn.edu
_publ_section_title
;
 Simultaneous Recognition of a Carboxylate-Containing Ligand and an
 Intramolecular Surrogate Ligand in the Crystal Structure of an Asymmetric
 Vancomycin Dimer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1516
_journal_page_last               1522
_journal_paper_doi               10.1021/ja963566p
_journal_volume                  119
_journal_year                    1997
_chemical_compound_source        'Eli Lilly, USA (Vancocin HCl)'
_chemical_formula_sum            'C67 H79 Cl4 N9 O47.7'
_chemical_formula_weight         1915.40
_chemical_name_common            'Vancomycin hydrochloride'
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.45(7)
_cell_length_b                   28.45(7)
_cell_length_c                   65.84(20)
_cell_measurement_temperature    98(2)
_cell_volume                     53291(2)
_computing_cell_refinement       'MADNES (Pflugrath & Messerschmidt)'
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt)'
_computing_data_reduction
;
MADNES (Pflugrath & Messerschmidt)
PROCOR & XSCALE (Kabsch)
;
_computing_molecular_graphics    'Tom FRODO (Israel, Jones)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SnB (Miller, Weeks, & Hauptman)'
_diffrn_ambient_temperature      98(2)
_diffrn_measurement_device
;
CCD detector coupled to image intensifier, fiber optic reducing taper, 
and phosphor screen.
;
_diffrn_measurement_method       'Rotation method with profile fitting'
_diffrn_radiation_source         'synchrotron (NSLS)'
_diffrn_radiation_type           'synchrotron X-ray'
_diffrn_radiation_wavelength     0.85
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17899
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_density_meas      1.203
_exptl_crystal_density_method    'Ficoll gradient'
_exptl_crystal_description       Bipyramid
_exptl_crystal_F_000             15929.60
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     2553
_refine_ls_number_reflns         17645
_refine_ls_number_restraints     4166
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_obs          0.1124
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2690P)^2^+19.2213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3164
_refine_ls_wR_factor_obs         0.2935
_reflns_number_observed          17479
_reflns_number_total             17899
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963566p.cif
_cod_data_source_block           vmn2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2690P)^2^+19.2213P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2690P)^2^+19.2213P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        53291.1(2462)
_cod_original_formula_sum        'C67 H79 Cl2 Cl2 N9 O47.70'
_cod_database_code               4116935
_cod_database_fobs_code          4116935