Data quality metrics extracted from 5ott.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": "21c8c37bd7466e2998162e7d84bc7b48",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 51.69,
    "b": 62.92,
    "c": 118.55,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54187],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.382,1.92],
    "number_observations_unique": 15019,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.103
      },
      {
        "type": "R(pim)",
        "value": 0.03
      },
      {
        "type": "I/SigI",
        "value": 19.8
      },
      {
        "type": "Completeness",
        "value": 99
      },
      {
        "type": "Redundancy",
        "value": 12.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.95,1.92],
      "number_observations": 9519,
      "number_observations_unique": 752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.145
        },
        {
          "type": "R(meas)",
          "value": 1.193
        },
        {
          "type": "R(pim)",
          "value": 0.330
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 97.41
        },
        {
          "type": "Redundancy",
          "value": 12.66
        }
      ]
    }
  ]

}
  

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


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