Data quality metrics extracted from 6s98.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": "73eeadca338f314d1712a21dc613f0ce",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.812,
    "b": 49.050,
    "c": 71.926,
    "alpha": 90.000,
    "beta": 106.031,
    "gamma": 90.000
  },
  "wavelengths": [0.96800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.15,1.55],
    "number_observations_unique": 43484,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.02539
      },
      {
        "type": "R(meas)",
        "value": 0.03591
      },
      {
        "type": "R(pim)",
        "value": 0.02539
      },
      {
        "type": "I/SigI",
        "value": 14.50
      },
      {
        "type": "Completeness",
        "value": 99.40
      },
      {
        "type": "Redundancy",
        "value": 1.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.605,1.55],
      "number_observations_unique": 4292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4299
        },
        {
          "type": "R(meas)",
          "value": 0.608
        },
        {
          "type": "R(pim)",
          "value": 0.4299
        },
        {
          "type": "I/SigI",
          "value": 2.02
        },
        {
          "type": "Completeness",
          "value": 98.89
        },
        {
          "type": "CC(1/2)",
          "value": 0.638
        }
      ]
    }
  ]

}
  

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


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