Data quality metrics extracted from 5qk7.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": "58fbb0315bd38b3145ccf6ac2bdb6c1a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 48.577,
    "b": 59.461,
    "c": 80.404,
    "alpha": 79.39,
    "beta": 82.31,
    "gamma": 76.19
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.960,1.660],
    "number_observations": 155480,
    "number_observations_unique": 88015,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "R(meas)",
        "value": 0.051
      },
      {
        "type": "R(pim)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 7.500
      },
      {
        "type": "Completeness",
        "value": 87.700
      },
      {
        "type": "Redundancy",
        "value": 1.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.750,1.660],
      "number_observations": 23708,
      "number_observations_unique": 13924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.245
        },
        {
          "type": "R(meas)",
          "value": 1.761
        },
        {
          "type": "R(pim)",
          "value": 1.245
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.389
        }
      ]
    },
    {
      "resolution_limits": [46.960,5.260],
      "number_observations": 5172,
      "number_observations_unique": 2929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 22.300
        },
        {
          "type": "Completeness",
          "value": 92.100
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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