Data quality metrics extracted from 5qkb.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": "70d4766ecd02de11ef5a61339cdf9c5a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 49.074,
    "b": 59.679,
    "c": 80.321,
    "alpha": 79.44,
    "beta": 81.82,
    "gamma": 75.93
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.320,1.580],
    "number_observations": 193270,
    "number_observations_unique": 113271,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.032
      },
      {
        "type": "R(meas)",
        "value": 0.045
      },
      {
        "type": "R(pim)",
        "value": 0.032
      },
      {
        "type": "I/SigI",
        "value": 9.800
      },
      {
        "type": "Completeness",
        "value": 95.600
      },
      {
        "type": "Redundancy",
        "value": 1.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.620,1.580],
      "number_observations": 11879,
      "number_observations_unique": 8144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "R(meas)",
          "value": 0.478
        },
        {
          "type": "R(pim)",
          "value": 0.338
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "Redundancy",
          "value": 1.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.813
        }
      ]
    },
    {
      "resolution_limits": [47.320,7.070],
      "number_observations": 2330,
      "number_observations_unique": 1290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 27.000
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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


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