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_7150905
_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 H12 N2 O6'
_chemical_formula_sum            'C12 H12 N2 O6'
_chemical_formula_weight         280.24
_chemical_name_common            'acceptor-substituted aziridine'
_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                105.97(3)
_cell_angle_beta                 106.05(3)
_cell_angle_gamma                107.14(3)
_cell_formula_units_Z            4
_cell_length_a                   8.0274(16)
_cell_length_b                   13.333(3)
_cell_length_c                   13.674(3)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    27(2)
_cell_measurement_theta_max      52.33
_cell_measurement_theta_min      26.29
_cell_volume                     1238.5(7)
_computing_cell_refinement
'SAINT, Bruker-AXS inc., 1994-1996, Madison, WI(USA)'
_computing_data_collection
'SMART, Bruker-AXS inc., 1996, Madison, WI(USA)'
_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      27(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            113442
_diffrn_reflns_theta_full        40.25
_diffrn_reflns_theta_max         51.43
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.426
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         16994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.033
_refine_ls_R_Fsqd_factor         0.045
_refine_ls_shift/su_max          0
_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         0.039
_reflns_number_gt                16994
_reflns_number_total             23550
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b802831a.txt
_cod_data_source_block           Aziridin_conventional
_cod_database_code               7150905