Data quality metrics extracted from 4k72.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": "8126fbbceff5f07b9dad304e812a9fed",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 36.250,
    "b": 48.791,
    "c": 54.900,
    "alpha": 90.00,
    "beta": 92.79,
    "gamma": 90.00
  },
  "wavelengths": [0.88560],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.57,1.9],
    "number_observations_unique": 15168,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.128
      },
      {
        "type": "I/SigI",
        "value": 15.58
      },
      {
        "type": "Completeness",
        "value": 99.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.03,1.90],
      "number_observations_unique": 2892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.514
        },
        {
          "type": "I/SigI",
          "value": 3.59
        },
        {
          "type": "Completeness",
          "value": 99.5
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.04],
      "number_observations_unique": 2442,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "I/SigI",
          "value": 5.91
        },
        {
          "type": "Completeness",
          "value": 99.6
        }
      ]
    },
    {
      "resolution_limits": [2.40,2.20],
      "number_observations_unique": 2332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 8.4
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.41],
      "number_observations_unique": 2100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 11.85
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.69],
      "number_observations_unique": 1827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 18.4
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [3.76,3.09],
      "number_observations_unique": 1604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 31.02
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    }
  ]

}
  

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


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