Data quality metrics extracted from 6q5r.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": "e84fd08389a1bf13c76b451976a12ba0",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 45.626,
    "b": 46.748,
    "c": 48.162,
    "alpha": 88.70,
    "beta": 61.70,
    "gamma": 81.67
  },
  "wavelengths": [0.96860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.34,1.61],
    "number_observations_unique": 43409,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.173
      },
      {
        "type": "R(meas)",
        "value": 0.244
      },
      {
        "type": "R(pim)",
        "value": 0.173
      },
      {
        "type": "I/SigI",
        "value": 4.8
      },
      {
        "type": "Completeness",
        "value": 97.1
      },
      {
        "type": "Redundancy",
        "value": 3.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.945
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.65,1.61],
      "number_observations_unique": 3130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.987
        },
        {
          "type": "R(meas)",
          "value": 1.396
        },
        {
          "type": "R(pim)",
          "value": 0.987
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 95.4
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.503
        }
      ]
    },
    {
      "resolution_limits": [42.34,7.2],
      "number_observations_unique": 500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "R(meas)",
          "value": 0.334
        },
        {
          "type": "R(pim)",
          "value": 0.236
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    }
  ]

}
  

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


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