Data quality metrics extracted from 6orr.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": "b53f18404b4b72da19f2c4f3bd5e867c",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 46.074,
    "b": 62.203,
    "c": 108.202,
    "alpha": 82.519,
    "beta": 81.844,
    "gamma": 68.353
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.6,2.25],
    "number_observations_unique": 46037,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1752
      },
      {
        "type": "R(meas)",
        "value": 0.2478
      },
      {
        "type": "R(pim)",
        "value": 0.1752
      },
      {
        "type": "I/SigI",
        "value": 3.15
      },
      {
        "type": "Completeness",
        "value": 87.23
      },
      {
        "type": "Redundancy",
        "value": 1.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.919
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.33,2.25],
      "number_observations_unique": 4664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.151
        },
        {
          "type": "R(meas)",
          "value": 1.628
        },
        {
          "type": "R(pim)",
          "value": 1.151
        },
        {
          "type": "I/SigI",
          "value": 1.34
        },
        {
          "type": "Completeness",
          "value": 86.28
        },
        {
          "type": "Redundancy",
          "value": 1.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.182
        }
      ]
    }
  ]

}
  

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


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