Data quality metrics extracted from 6s63.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": "b63518e233908ff248896d21e08362da",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 45.910,
    "b": 48.351,
    "c": 105.364,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96862],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [105.36,1.85],
    "number_observations_unique": 18417,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.401
      },
      {
        "type": "R(pim)",
        "value": 0.126
      },
      {
        "type": "I/SigI",
        "value": 6.6
      },
      {
        "type": "Completeness",
        "value": 88.99
      },
      {
        "type": "Redundancy",
        "value": 8.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.88,1.85],
      "number_observations_unique": 876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.623
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 88.13
        },
        {
          "type": "CC(1/2)",
          "value": 0.316
        }
      ]
    }
  ]

}
  

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


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