Data quality metrics extracted from 12zj.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "00e95e2537f286b32b9581de3c64e2f3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.483,
    "b": 50.696,
    "c": 82.974,
    "alpha": 90.00,
    "beta": 103.78,
    "gamma": 90.00
  },
  "wavelengths": [0.92021],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.5,1.628],
    "number_observations_unique": 58428,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.112
      },
      {
        "type": "R(meas)",
        "value": 0.145
      },
      {
        "type": "R(pim)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 6.4
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 4.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.656,1.628],
      "number_observations_unique": 2903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.588
        },
        {
          "type": "R(meas)",
          "value": 2.082
        },
        {
          "type": "R(pim)",
          "value": 1.331
        },
        {
          "type": "I/SigI",
          "value": 0.7
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.345
        }
      ]
    }
  ]

}
  

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


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