Data quality metrics extracted from 6hk4.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": "c5bd2ff367f5bddf3e6465f3107c3229",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 63.190,
    "b": 67.205,
    "c": 67.321,
    "alpha": 100.50,
    "beta": 103.70,
    "gamma": 90.67
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.250,2.200],
    "number_observations": 99836,
    "number_observations_unique": 50974,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "R(meas)",
        "value": 0.148
      },
      {
        "type": "R(pim)",
        "value": 0.100
      },
      {
        "type": "I/SigI",
        "value": 5.300
      },
      {
        "type": "Completeness",
        "value": 95.200
      },
      {
        "type": "Redundancy",
        "value": 2.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.270,2.200],
      "number_observations": 6690,
      "number_observations_unique": 3771,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.536
        },
        {
          "type": "R(meas)",
          "value": 2.097
        },
        {
          "type": "R(pim)",
          "value": 1.419
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 81.100
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.268
        }
      ]
    },
    {
      "resolution_limits": [46.250,9.070],
      "number_observations": 1622,
      "number_observations_unique": 763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 22.000
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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