Data quality metrics extracted from 6xat.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": "3c1276b2d275a0c5823a9fea12e762e7",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 40.449,
    "b": 70.648,
    "c": 63.469,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.45870],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.1,2.2],
    "number_observations_unique": 4862,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.02268
      },
      {
        "type": "R(meas)",
        "value": 0.03208
      },
      {
        "type": "R(pim)",
        "value": 0.02268
      },
      {
        "type": "I/SigI",
        "value": 19.7
      },
      {
        "type": "Completeness",
        "value": 99.90
      },
      {
        "type": "Redundancy",
        "value": 12.4
      },
      {
        "type": "CC(1/2)",
        "value": 1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.27,2.20],
      "number_observations_unique": 488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3315
        },
        {
          "type": "R(meas)",
          "value": 0.4688
        },
        {
          "type": "R(pim)",
          "value": 0.374
        },
        {
          "type": "I/SigI",
          "value": 2.17
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "CC(1/2)",
          "value": 0.786
        }
      ]
    }
  ]

}
  

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


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