Data quality metrics extracted from 5qk1.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": "23f8a0a1892706077482963b2ab62eee",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 49.295,
    "b": 59.894,
    "c": 80.357,
    "alpha": 79.21,
    "beta": 81.58,
    "gamma": 75.63
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.490,1.490],
    "number_observations": 225572,
    "number_observations_unique": 132526,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.033
      },
      {
        "type": "R(meas)",
        "value": 0.047
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 7.500
      },
      {
        "type": "Completeness",
        "value": 93.500
      },
      {
        "type": "Redundancy",
        "value": 1.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.570,1.490],
      "number_observations": 26641,
      "number_observations_unique": 18829,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.164
        },
        {
          "type": "R(meas)",
          "value": 1.645
        },
        {
          "type": "R(pim)",
          "value": 1.163
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 1.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.484
        }
      ]
    },
    {
      "resolution_limits": [47.490,4.720],
      "number_observations": 7416,
      "number_observations_unique": 4109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 21.500
        },
        {
          "type": "Completeness",
          "value": 91.500
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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