The following MTZ items can be converted to mmCIF tokens, if exist.
mmCIF Data_type MTZ labels
(possible)
_refln.wavelength_id . . Always written
_refln.crystal_id . . Always written
_refln.scale_group_code . . Always written
_refln.index_h H K Always written
_refln.index_k H K Always written
_refln.index_l H L Always written
_refln.status I RFREE Always written
_refln.F_meas_au F FP, F_X2
_refln.F_meas_sigma_au Q SIGFP, SIGF_X2
_refln.F_calc F FC
_refln.phase_calc P PHIC
_refln.phase_meas P PHIB
_refln.fom W FOM
_refln.intensity_meas J I
_refln.intensity_sigma Q SIGI
_refln.pdbx_HL_A_iso A HLA
_refln.pdbx_HL_B_iso A HLB
_refln.pdbx_HL_C_iso A HLC
_refln.pdbx_HL_D_iso A HLD
_refln.pdbx_F_plus G F(+)
_refln.pdbx_F_plus_sigma L SIGF(+)
_refln.pdbx_F_minus G F(-)
_refln.pdbx_F_minus_sigma L SIGF(-)
_refln.pdbx_anom_difference D DANO
_refln.pdbx_anom_difference_sigma Q SIGDANO
_refln.pdbx_I_plus K I(+)
_refln.pdbx_I_plus_sigma M SIGI(+)
_refln.pdbx_I_minus K I(-)
_refln.pdbx_I_minus_sigma M SIGI(-)
All other columns of MTZ will NOT be converted, if exist.
Note:
The MTZ labels are assigned by users. The label name varies.
Listed are the most used one. The data_type is fixed by the CCP4
program. Our conversion will use the data_type and guess the labels to
get correct conversion.
Normally 98% successful rate for the auto-mode. The rest 2% can be done
by the semi-auto.