Data quality metrics extracted from 4kay.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": "57c9e8b150d938ec9a03a3bd8b048bf0",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 85.068,
    "b": 90.517,
    "c": 91.176,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.8,1.78],
    "number_observations_unique": 67558,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "Completeness",
        "value": 99.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.13,1.99],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.321
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [1.99,1.88],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [1.88,1.78],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 95.2
        }
      ]
    },
    {
      "resolution_limits": [1.99,1.88],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.13,1.99],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.30,2.13],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.30],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.81,2.52],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.25,2.81],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.98,3.25],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [5.63,3.98],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [19.8,5.63],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 97.7
        }
      ]
    }
  ]

}
  

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


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