A fluorescent Arg-Gly-Asp (RGD) peptide-naphthalenediimide (NDI) conjugate for imaging integrin alpha-v-beta3in vitro
Zhiyuan Hu; Rory L. Arrowsmith; James A. Tyson; Vincenzo Mirabello; Haobo Ge; Ian M. Eggleston; Stanley W. Botchway; G. Dan Pantos; Sofia I. Pascu; Chem.Commun. 51 (2015) 6901–; doi:10.1039/C4cc08265F

data_7116961
_publ_section_title
;
 A fluorescent Arg-Gly-Asp (RGD) peptide-naphthalenediimide (NDI)
 conjugate for imaging integrin alpha-v-beta3in vitro
;
_journal_name_full               Chem.Commun.
_journal_page_first              6901
_journal_paper_doi               10.1039/C4cc08265F
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C36 H24 N4 O8, 3(C2 H6 O S), H2 O, H2 O, H2 O'
_chemical_formula_sum            'C42 H46 N4 O13 S3'
_chemical_formula_weight         911.02
_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
_audit_creation_date             06-09-24
_audit_creation_method           CRYSTALS_ver_12.80
_audit_update_record
;
2014-10-10 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6884(8)
_cell_length_b                   19.6749(18)
_cell_length_c                   25.149(2)
_cell_measurement_reflns_used    35763
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     4299.1(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.69040
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            35763
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.002
_diffrn_reflns_theta_min         1.276
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1079
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         4973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.006376
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.648 0.564 0.419 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0905
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0569
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                4973
_reflns_number_total             13220
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.1302(3)
_oxford_structure_analysis_title 'abs in P2(1)2(1)2(1)'
_cod_data_source_file            c4cc08265f2.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_cell_volume        4299.0(7)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               7116961