Data quality metrics extracted from 6ca3.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": "f34e78ed6796123ba05de71ec12f17fa",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 64.685,
    "b": 70.826,
    "c": 88.103,
    "alpha": 111.32,
    "beta": 107.42,
    "gamma": 97.66
  },
  "wavelengths": [0.91910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.0,1.74],
    "number_observations_unique": 131158,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(meas)",
        "value": 0.074
      },
      {
        "type": "R(pim)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 21.8
      },
      {
        "type": "Completeness",
        "value": 96.2
      },
      {
        "type": "Redundancy",
        "value": 2.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.77,1.74],
      "number_observations_unique": 6511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.594
        },
        {
          "type": "R(meas)",
          "value": 0.840
        },
        {
          "type": "R(pim)",
          "value": 0.594
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 95.4
        },
        {
          "type": "Redundancy",
          "value": 1.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.568
        }
      ]
    }
  ]

}
  

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


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