<small>L</small>-Isoleucyl-<small>L</small>-serine 0.33-hydrate, <small>L</small>-phenylalanyl-<small>L</small>-serine and <small>L</small>-methionyl-<small>L</small>-serine 0.34-hydrate
Görbitz, Carl Henrik; Bruvoll, Marius; Dizdarevic, Selma; Fimland, Nina; Hafizovic, Jasmina; Kalfjøs, Helen Therese; Krivokapic, Alexander; Vestli, Kristian; Acta Crystallographica Section C 62 (2006) o22–o25; doi:10.1107/S0108270105038928

data_2014329
_publ_section_title
;
 <small>L</small>-Isoleucyl-<small>L</small>-serine 0.33-hydrate,
 <small>L</small>-phenylalanyl-<small>L</small>-serine and
 <small>L</small>-methionyl-<small>L</small>-serine 0.34-hydrate
;
_journal_coeditor_code           FG1882
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o22
_journal_page_last               o25
_journal_paper_doi               10.1107/S0108270105038928
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H16 N2 O4 S , 0.34H2 O'
_chemical_formula_moiety         'C8 H16 N2 O4 S , 0.34H2 O'
_chemical_formula_sum            'C8 H16.68 N2 O4.34 S'
_chemical_formula_weight         242.41
_chemical_name_systematic
;
L-Methionyl-L-Serine 0.34-hydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.926(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.791(4)
_cell_length_b                   5.0711(11)
_cell_length_c                   26.851(6)
_cell_measurement_reflns_used    3955
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      56.378
_cell_measurement_theta_min      4.635
_cell_volume                     2244.9(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method
'Sets of exposures each taken over 0.3\% \w rotation'
_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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3325
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.7442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1035.2
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.540
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.549
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0748P)^2^+3.98P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                2445
_reflns_number_total             2849
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1882.cif
_cod_data_source_block           MS
_cod_original_cell_volume        2244.8(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2014329
_cod_database_fobs_code          2014329