Data quality metrics extracted from 6kai.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": "1c46841b817112bafa5dbe17659c558c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 64.589,
    "b": 94.415,
    "c": 99.956,
    "alpha": 90.00,
    "beta": 101.97,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.880,1.450],
    "number_observations": 900680,
    "number_observations_unique": 202119,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "R(meas)",
        "value": 0.096
      },
      {
        "type": "R(pim)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 10.000
      },
      {
        "type": "Completeness",
        "value": 97.700
      },
      {
        "type": "Redundancy",
        "value": 4.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.500,1.450],
      "number_observations": 74590,
      "number_observations_unique": 19562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "R(meas)",
          "value": 0.320
        },
        {
          "type": "R(pim)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 3.400
        },
        {
          "type": "Completeness",
          "value": 90.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [19.880,5.430],
      "number_observations": 19155,
      "number_observations_unique": 3787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 18.100
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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


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