Data quality metrics extracted from 8cty.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": "f5c2be2a87abd33d23fff6b4bf1ea3bd",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 64.976,
    "b": 65.834,
    "c": 95.723,
    "alpha": 84.54,
    "beta": 88.20,
    "gamma": 62.49
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.73,2.30],
    "number_observations_unique": 61160,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.133
      },
      {
        "type": "R(pim)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 3.8
      },
      {
        "type": "Completeness",
        "value": 98.1
      },
      {
        "type": "Redundancy",
        "value": 3.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.38,2.30],
      "number_observations_unique": 5899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.043
        },
        {
          "type": "R(pim)",
          "value": 0.683
        },
        {
          "type": "I/SigI",
          "value": 0.80
        },
        {
          "type": "Completeness",
          "value": 94.4
        },
        {
          "type": "Redundancy",
          "value": 3.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.386
        }
      ]
    }
  ]

}
  

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


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