Category reflns_shell
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Category Description
Data items in the REFLNS_SHELL category record details about
the reflection data used to determine the ATOM_SITE data items,
as broken down by shells of resolution.
Local Description
Enter the details about the reflection
data in the highest resolution shell.
Category Examples
Example 1:
Example 1 - based on PDB entry 5HVP and laboratory records for the
structure corresponding to PDB entry 5HVP
loop_
_reflns_shell.d_res_high
_reflns_shell.d_res_low
_reflns_shell.meanI_over_sigI_obs
_reflns_shell.number_measured_obs
_reflns_shell.number_unique_obs
_reflns_shell.percent_possible_obs
_reflns_shell.Rmerge_F_obs
31.38 3.82 69.8 9024 2540 96.8 1.98
3.82 3.03 26.1 7413 2364 95.1 3.85
3.03 2.65 10.5 5640 2123 86.2 6.37
2.65 2.41 6.4 4322 1882 76.8 8.01
2.41 2.23 4.3 3247 1714 70.4 9.86
2.23 2.10 3.1 1140 812 33.3 13.99
Local Category Examples
Example 1:
_reflns_shell.d_res_high 1.90
_reflns_shell.d_res_low 1.96
_reflns_shell.percent_possible_all 93.6
_reflns_shell.Rmerge_I_obs 0.127
_reflns_shell.number_unique_all 647
_reflns_shell.ndb_redundancy 4.3
Key Category Items
Items in Category reflns_shell
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