Data quality metrics extracted from 9kyp.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": "4bef75e560a807a37dcac0805dc8d1c2",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 40.83,
    "b": 61.50,
    "c": 195.54,
    "alpha": 84.04,
    "beta": 89.46,
    "gamma": 89.09
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [64.83,1.79],
    "number_observations": 584041,
    "number_observations_unique": 169216,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.136
      },
      {
        "type": "R(meas)",
        "value": 0.161
      },
      {
        "type": "R(pim)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 7.5
      },
      {
        "type": "Completeness",
        "value": 94.9
      },
      {
        "type": "Redundancy",
        "value": 3.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.84,1.79],
      "number_observations": 41650,
      "number_observations_unique": 12393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.954
        },
        {
          "type": "R(meas)",
          "value": 1.134
        },
        {
          "type": "R(pim)",
          "value": 0.607
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.512
        }
      ]
    }
  ]

}
  

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


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