Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 7trh.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "52f3dd0abd0692e138ef3e786531579c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 75.83,
    "b": 43.65,
    "c": 96.91,
    "alpha": 90.000,
    "beta": 105.033,
    "gamma": 90.000
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.8,3.0],
    "number_observations_unique": 24401,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.03992
      },
      {
        "type": "I/SigI",
        "value": 14.93
      },
      {
        "type": "Completeness",
        "value": 98.33
      },
      {
        "type": "Redundancy",
        "value": 2.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.107,3.0],
      "number_observations_unique": 2401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3816
        },
        {
          "type": "CC(1/2)",
          "value": 0.771
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell
Low resolution limit [Å]	46.800	3.107
High resolution limit [Å]	3.000	3.000
R(merge)	0.0399	0.3816
CC(1/2)	0.998	0.771
Completeness [%]	98.3	-
Multiplicity	2.0	-

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	CC(1/2)
3.107	-	3.000	0.3816	0.771