[phenixbb] reflection file utils : .cif?
Bryan W. Lepore
Bryan.Lepore at umassmed.edu
Thu Sep 3 11:06:35 PDT 2009
[ phenix 1.4r3 cctbx tag: 2008_12_07_1353 intel-linux-2.6 redhat-e4.7 ]
i obtained a recent .cif from the PDB, then run :
phenix.reflection_file_converter --mtz=output.mtz test.cif
file_name: test.cif
file_type: None
No reflection data found in input file.
.... not sure where to go from here (a clip of the file is below, hope not
too much) - i know i can run ccp4:cif2mtz, but are .cif part of
phenix.reflection_file_converter?
-bryan
(sample of test.cif):
data_testsf
#
_diffrn_radiation.id 1
_diffrn_radiation.pdbx_wavelength 1.00600
#
_audit.revision_id 1_0
_audit.creation_date 2009-07-07
_audit.update_record 'Initial release'
#
_symmetry.Int_Tables_number 1
_symmetry.space_group_name_H-M 'P 1'
#
_cell.length_a 79.6610
_cell.length_b 104.1490
_cell.length_c 154.0250
_cell.angle_alpha 81.9570
_cell.angle_beta 75.9250
_cell.angle_gamma 73.7280
#
_reflns.d_resolution_high 2.967
_reflns.d_resolution_low 46.392
_reflns.limit_h_max 26
_reflns.limit_h_min -25
_reflns.limit_k_max 34
_reflns.limit_k_min -34
_reflns.limit_l_max 51
_reflns.limit_l_min 0
_reflns.number_all 93210
_reflns.number_obs 85990
#
loop_
_symmetry_equiv.id
_symmetry_equiv.pos_as_xyz
1 'X, Y, Z'
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.status
_refln.index_h
_refln.index_k
_refln.index_l
_refln.F_meas_au
_refln.F_meas_sigma_au
1 1 1 o -25 -16 1 218.4 77.9
1 1 1 o -25 -15 1 250.7 87.9
1 1 1 o -25 -15 2 217.9 78.8
(... etc... here is a free set hkl :)
1 1 1 f -25 -7 3 315.6 89.7
(... etc... until the end :)
#END OF REFLECTIONS
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