Data quality metrics extracted from 5py1.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": "7ba8f1de4f8362fdef76c129d51135d3",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.50,
    "b": 45.37,
    "c": 83.12,
    "alpha": 90.00,
    "beta": 102.23,
    "gamma": 90.00
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.930,1.740],
    "number_observations": 150328,
    "number_observations_unique": 43720,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "R(meas)",
        "value": 0.085
      },
      {
        "type": "R(pim)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 15.100
      },
      {
        "type": "Completeness",
        "value": 91.600
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 11399,
      "number_observations_unique": 3280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.676
        },
        {
          "type": "R(meas)",
          "value": 0.804
        },
        {
          "type": "R(pim)",
          "value": 0.430
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 93.400
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.629
        }
      ]
    },
    {
      "resolution_limits": [38.930,7.780],
      "number_observations": 1844,
      "number_observations_unique": 549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 53.500
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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