<i>N</i>-Z-Pro–<small>D</small>-Leu using synchrotron radiation data from a very small crystal
Birkedal, Henrik; Schwarzenbach, Dieter; Pattison, Philip; Acta Crystallographica Section C 57 (2001) 975–977; doi:10.1107/S0108270101008319

data_2012166
_publ_section_title
;
 <i>N</i>-Z-Pro--<small>D</small>-Leu using synchrotron radiation data
 from a very small crystal
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              975
_journal_page_last               977
_journal_paper_doi               10.1107/S0108270101008319
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C19 H26 N2 O5'
_chemical_formula_sum            'C19 H26 N2 O5'
_chemical_formula_weight         362.42
_chemical_name_common            N-Z-Pro-D-Leu
_chemical_name_systematic
;
 N-benzyloxycarbonyl-prolyl-D-leucine
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8870(14)
_cell_length_b                   12.851(3)
_cell_length_c                   22.462(5)
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.04
_cell_volume                     1988.0(8)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1997)'
_computing_data_reduction        HKL
_computing_molecular_graphics    'XP (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full .964
_diffrn_measured_fraction_theta_max .964
_diffrn_measurement_device_type  MAR345
_diffrn_measurement_method       \f-scans
_diffrn_radiation_monochromator
; Si(111) double crystal monochromator with bent second crystal for
sagital focusing
;
_diffrn_radiation_source         'bending magnet 1 at ESRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .8008
_diffrn_reflns_av_R_equivalents  .045
_diffrn_reflns_av_sigmaI/netI    .0333
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11028
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    .088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          .380(5)
_exptl_crystal_size_mid          .020(3)
_exptl_crystal_size_min          .020(3)
_refine_diff_density_max         .105
_refine_diff_density_min         -.104
_refine_ls_abs_structure_details 'Fixed by known peptide configuration'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         1613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          .0448
_refine_ls_R_factor_gt           .0364
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1044
_reflns_number_gt                1413
_reflns_number_total             1613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1122.cif
_cod_data_source_block           nzpl
_cod_original_cell_volume        1988.0(7)
_cod_database_code               2012166
_cod_database_fobs_code          2012166