Experimental and Theoretical Electron Density Studies in Large Molecules: NAD+, β-Nicotinamide Adenine Dinucleotide
Guillot, Benoît; Muzet, Nicolas; Artacho, Emilio; Lecomte, Claude; Jelsch, Christian; The Journal of Physical Chemistry B 107 (2003) 9109–; doi:10.1021/jp034478b

data_1507221
_publ_contact_author
; 
  Dr Christian JELSCH 
 Laboratoire de Cristallographie et Modelisation des Materiaux Mineraux 
et Biologiques (LCM3B, UMR 7036, 
 Universite Henri Poincare, Nancy 1, Faculte des Sciences, 
 B.P. 239, 54506 Vandoeuvre les Nancy CEDEX, 
 France 
;
_publ_section_title
;
 Experimental and Theoretical Electron Density Studies in Large
 Molecules:&#x00A0; NAD+, \b-Nicotinamide Adenine Dinucleotide
;
_journal_issue                   34
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              9109
_journal_paper_doi               10.1021/jp034478b
_journal_volume                  107
_journal_year                    2003
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C21 H27 N7 O14 P2, 4(H2 O)'
_chemical_formula_sum            'C21 H35 N7 O18 P2'
_chemical_formula_weight         735.460
_chemical_name_common            NAD+
_chemical_name_systematic
;  
 beta-Nicotinamide Adenine Dinucleotide   
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MOPRO.3
_cell_angle_alpha                109.64(5)
_cell_angle_beta                 90.56(5)
_cell_angle_gamma                103.92(5)
_cell_formula_units_Z            1
_cell_length_a                   8.592(10)
_cell_length_b                   8.845(10)
_cell_length_c                   11.192(10)
_cell_measurement_reflns_used    154000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.6
_cell_measurement_theta_min      2.1
_cell_volume                     773.7(15)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT software (Nonius ,1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(5)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius Kappa-CCD diffractometer'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.03137
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12644
_diffrn_reflns_theta_full        45.15
_diffrn_reflns_theta_max         45.15
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'absolute structure was known'
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1735
_refine_ls_number_reflns         12644
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      2.83
_refine_ls_R_factor_all          0.0127
_refine_ls_R_factor_gt           0.0123
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0126
_refine_ls_wR_factor_ref         0.0127
_reflns_number_gt                12248
_reflns_number_total             12644
_reflns_threshold_expression     >3sigma(F)
_cod_data_source_file            jp034478bsi20030225_015737.cif
_cod_data_source_block           nad+
_cod_original_cell_volume        773.7(14)
_cod_database_code               1507221