Data quality metrics extracted from 8ttj.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": "5be0897d25807c0db3b28092a460e913",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 73.520,
    "b": 157.971,
    "c": 112.580,
    "alpha": 90.00,
    "beta": 104.06,
    "gamma": 90.00
  },
  "wavelengths": [1.03300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.47,1.98],
    "number_observations_unique": 169702,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.09909
      },
      {
        "type": "R(meas)",
        "value": 0.1401
      },
      {
        "type": "R(pim)",
        "value": 0.09909
      },
      {
        "type": "I/SigI",
        "value": 4.91
      },
      {
        "type": "Completeness",
        "value": 98.24
      },
      {
        "type": "Redundancy",
        "value": 2
      },
      {
        "type": "CC(1/2)",
        "value": 0.987
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.051,1.98],
      "number_observations_unique": 16993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.7698
        },
        {
          "type": "R(pim)",
          "value": 0.7698
        },
        {
          "type": "I/SigI",
          "value": 1.06
        },
        {
          "type": "Completeness",
          "value": 28.67
        },
        {
          "type": "Redundancy",
          "value": 2
        },
        {
          "type": "CC(1/2)",
          "value": 0.247
        }
      ]
    }
  ]

}
  

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


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