Defining the Mechanism of Action and Enzymatic Selectivity of Psammaplin A against Its Epigenetic Targets.
Baud, Matthias G. J.; Leiser, Thomas; Haus, Patricia; Samlal, Sharon; Wong, Ai Ching; Wood, Robert J.; Petrucci, Vanessa; Gunaratnam, Mekala; Hughes, Siobhan M.; Buluwela, Lakjaya; Turlais, Fabrice; Neidle, Stephen; Meyer-Almes, Franz-Josef; White, Andrew J. P.; Fuchter, Matthew J.; Journal of medicinal chemistry 55 (2012) 1731–1750; doi:10.1021/jm2016182

data_1503455
_publ_section_title
;
 Defining the Mechanism of Action and Enzymatic Selectivity of Psammaplin
 A against Its Epigenetic Targets.
;
_journal_issue                   4
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              1731
_journal_page_last               1750
_journal_paper_doi               10.1021/jm2016182
_journal_volume                  55
_journal_year                    2012
_chemical_formula_moiety         'C12 H16 Br N3 O2 S'
_chemical_formula_sum            'C12 H16 Br N3 O2 S'
_chemical_formula_weight         346.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2862(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.18411(14)
_cell_length_b                   14.96067(18)
_cell_length_c                   9.13052(13)
_cell_measurement_reflns_used    7382
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6478
_cell_measurement_theta_min      3.0904
_cell_volume                     1372.90(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15014
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.148
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) 
(compiled May  6 2009,17:20:42) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                3319
_reflns_number_total             4603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm2016182_si_002.cif
_cod_data_source_block           18a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1372.91(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1503455