Data quality metrics extracted from 5pta.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": "2647bfc62911591b07aa2a13b6410a11",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 55.808,
    "b": 56.585,
    "c": 101.880,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.120,2.190],
    "number_observations": 110656,
    "number_observations_unique": 16949,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.142
      },
      {
        "type": "R(meas)",
        "value": 0.155
      },
      {
        "type": "R(pim)",
        "value": 0.059
      },
      {
        "type": "I/SigI",
        "value": 12.900
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 6.500
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.250,2.190],
      "number_observations": 7178,
      "number_observations_unique": 1196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.896
        },
        {
          "type": "R(meas)",
          "value": 0.980
        },
        {
          "type": "R(pim)",
          "value": 0.389
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.834
        }
      ]
    },
    {
      "resolution_limits": [29.120,9.800],
      "number_observations": 1348,
      "number_observations_unique": 229,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "I/SigI",
          "value": 63.500
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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