Data quality metrics extracted from 5s72.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": "7e73df242bce50f53ad1b9c42a5dad34",
  "space_group_name": "P 63",
  "unit_cell": {
    "a": 149.922,
    "b": 149.922,
    "c": 113.495,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91266],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [129.850,2.510],
    "number_observations": 498397,
    "number_observations_unique": 49227,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.387
      },
      {
        "type": "R(meas)",
        "value": 0.408
      },
      {
        "type": "R(pim)",
        "value": 0.128
      },
      {
        "type": "I/SigI",
        "value": 4.500
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 10.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.980
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.510],
      "number_observations": 45147,
      "number_observations_unique": 4345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.995
        },
        {
          "type": "R(meas)",
          "value": 2.099
        },
        {
          "type": "R(pim)",
          "value": 0.650
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.395
        }
      ]
    },
    {
      "resolution_limits": [129.850,10.050],
      "number_observations": 8757,
      "number_observations_unique": 811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 12.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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