Data quality metrics extracted from 5qjl.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": "2226b758c3ba3d9ce60a8b24e2c35a80",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 48.89,
    "b": 59.51,
    "c": 79.98,
    "alpha": 79.68,
    "beta": 82.07,
    "gamma": 76.20
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.900,1.660],
    "number_observations": 174437,
    "number_observations_unique": 97841,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "R(meas)",
        "value": 0.058
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 9.700
      },
      {
        "type": "Completeness",
        "value": 96.600
      },
      {
        "type": "Redundancy",
        "value": 1.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.700,1.660],
      "number_observations": 11848,
      "number_observations_unique": 7176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.690
        },
        {
          "type": "R(meas)",
          "value": 0.976
        },
        {
          "type": "R(pim)",
          "value": 0.690
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.612
        }
      ]
    },
    {
      "resolution_limits": [49.900,7.420],
      "number_observations": 2098,
      "number_observations_unique": 1115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 26.200
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    }
  ]

}
  

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


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