Hi Dale,

AFAIK, status "<" means excluded reflection and I see the corresponding _refln.pdbx_r_free_flag is 19 which looks like you used it as a free-R flag to mark test reflections.

This is what I can guess from what I see. If this isn't enough hints to solve this and you want us to have a closer look, please send us input/output files from refinement that produces this tile and we will have a closer look.

Pavel

On 5/9/24 12:22, Kreitler, Dale wrote:

Looking at some output reflection cif files from phenix.refine I'm wondering what does "<" mean in the status column and why would F_calc_with_sovlent structure factors also be missing for these reflections? In some cases I can see it coincides with unobserved reflections, but this doesn't seem consistent.

Any insight or links to documentation that describe these values would be much appreciated.

Thank you,

Dale

loop_

_refln.index_h

_refln.index_k

_refln.index_l

_refln.F_meas_au

_refln.F_meas_sigma_au

_refln.pdbx_FWT

_refln.pdbx_PHWT

_refln.pdbx_DELFWT

_refln.pdbx_DELPHWT

_refln.pdbx_r_free_flag

_refln.status

_refln.pdbx_F_calc_with_solvent

_refln.pdbx_phase_calc_with_solvent

...

30 0 48 65.2227 18.9183 72.4766 0 5.77152 -2.25565e-14 3 o 77.6435 1.95165e-15

30 0 49 206.068 7.45891 200.645 120 ? ? 19 < ? ?

30 0 50 33.324 17.5773 1.10423 -120 0.328059 -120 10 o 0.916822 -120

30 0 51 23.7705 14.8724 10.7438 180 2.40893 1.88332e-14 6 o 16.3173 180

...

32 7 2 ? ? 11.4163 118.276 ? ? 5 < ? ?

32 7 3 ? ? 52.373 -121.74 ? ? 10 < ? ?

32 7 4 ? ? 33.1269 -26.1149 ? ? 3 < ? ?

32 7 5 ? ? 106.054 -86.2146 ? ? 19 < ? ?

=============================

Dale Kreitler

AMX Beamline Scientist

National Synchrotron Light Source II

Building 745, Rm. 5L143

Upton, NY 11973

631-344-7318
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