Data quality metrics extracted from 6xca.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": "b552cbb096fafc7a584b8e01a5de2be3",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 67.413,
    "b": 120.081,
    "c": 123.329,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.890,1.800],
    "number_observations": 318966,
    "number_observations_unique": 46713,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.192
      },
      {
        "type": "R(meas)",
        "value": 0.208
      },
      {
        "type": "R(pim)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 5.700
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.988
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.840,1.800],
      "number_observations": 17961,
      "number_observations_unique": 2752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.682
        },
        {
          "type": "R(meas)",
          "value": 1.827
        },
        {
          "type": "R(pim)",
          "value": 0.705
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.541
        }
      ]
    },
    {
      "resolution_limits": [38.890,9.000],
      "number_observations": 2665,
      "number_observations_unique": 428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 11.300
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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