A comparative study on the experimentally derived electron densities of three protease inhibitor model compounds
Grabowsky, Simon; Pfeuffer, Thomas; Morgenroth, Wolfgang; Paulmann, Carsten; Schirmeister, Tanja; Luger, Peter; Organic & Biomolecular Chemistry 6 (2008) 2295–2307; doi:10.1039/b802831a

data_7150907
_publ_contact_author
;
  Prof. Dr. Peter Luger
  Freie Universit\"at Berlin
  Institut f\"ur Chemie und Biochemie
  Kristallographie
  Fabeckstr. 36a
  14195 Berlin
  Germany
;
_publ_section_title
;
 A comparative study on the experimentally derived electron densities
 of three protease inhibitor model compounds
;
_journal_issue                   13
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              2295
_journal_page_last               2307
_journal_paper_doi               10.1039/b802831a
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C12 H11 N O6'
_chemical_formula_sum            'C12 H11 N O6'
_chemical_formula_weight         265.22
_chemical_name_common            'acceptor-substituted olefin'
_space_group_IT_number           2
_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
_cell_angle_alpha                87.61(2)
_cell_angle_beta                 85.41(4)
_cell_angle_gamma                62.43(1)
_cell_formula_units_Z            2
_cell_length_a                   7.769(2)
_cell_length_b                   7.865(1)
_cell_length_c                   10.811(1)
_cell_measurement_reflns_used    3350
_cell_measurement_temperature    9
_cell_measurement_theta_max      31.61
_cell_measurement_theta_min      10.12
_cell_volume                     583.69(19)
_computing_cell_refinement       'XDS Kabsch, W. J. Appl. Cryst. 26, 795 (1993)'
_computing_data_collection       'XDS Kabsch, W. J. Appl. Cryst. 26, 795 (1993)'
_computing_data_reduction
'SORTAV Blessing, R. J. Appl. Cryst. 22, 396 (1989)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      9
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'MarCCD 165 detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.51660
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            104810
_diffrn_reflns_theta_full        20.15
_diffrn_reflns_theta_max         31.61
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.468
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.027
_refine_ls_R_Fsqd_factor         0.049
_refine_ls_shift/su_max          0.00242
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.033
_reflns_number_gt                7557
_reflns_number_total             9203
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b802831a.txt
_cod_data_source_block           Olefin
_cod_original_cell_volume        583.7(2)
_cod_database_code               7150907