A fully extended tetrapeptide consisting of natural amino acidsElectronic supplementary information (ESI) available: details of the crystallographic work, ab initio calculations (including coordinates) and data base searches. See http://www.rsc.org/suppdata/cc/b2/b208306j/
Birkedal, Henrik; Schwarzenbach, Dieter; Pattison, Philip; Chemical Communications  (2002) 2812–; doi:10.1039/b208306j

data_7114411
_publ_section_title
;
 A fully extended tetrapeptide consisting of natural amino acidsElectronic
 supplementary information (ESI) available: details of the
 crystallographic work, ab initio calculations (including coordinates) and
 data base searches. See http://www.rsc.org/suppdata/cc/b2/b208306j/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2812
_journal_paper_doi               10.1039/b208306j
_journal_year                    2002
_chemical_formula_sum            'C22 H26 N4 O5'
_chemical_formula_weight         426.47
_chemical_name_common            PheGlyPheGly
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0630(10)
_cell_length_b                   15.379(3)
_cell_length_c                   28.912(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2251.2(8)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL (Otwinowski & Minor, 1997)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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
;
Swiss Norwegian Beam Line, European Synchrotron Radiation Facility
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80080
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12283
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.091
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.191(5)
_exptl_crystal_size_mid          0.0134(10)
_exptl_crystal_size_min          0.0134(10)
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 'Fixed by known peptide conformation'
_refine_ls_abs_structure_Flack   0.8(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         1920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0298
_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^)+(0.048P)^2^+0.2933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                1795
_reflns_number_total             1920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208306j.txt
_cod_data_source_block           fgfg
_cod_database_code               7114411