Data quality metrics extracted from 5scl.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": "30c84e0044d501ca5e91e0daec6bbd35",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 206.875,
    "b": 112.269,
    "c": 187.907,
    "alpha": 90.00,
    "beta": 92.32,
    "gamma": 90.00
  },
  "wavelengths": [0.97050],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [187.753,2.135],
    "number_observations": 1262082,
    "number_observations_unique": 180691,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.154
      },
      {
        "type": "R(pim)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 8.4
      },
      {
        "type": "Completeness",
        "value": 93.8
      },
      {
        "type": "Redundancy",
        "value": 7.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.281,2.135],
      "number_observations": 62572,
      "number_observations_unique": 9036,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.381
        },
        {
          "type": "R(pim)",
          "value": 0.567
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.541
        }
      ]
    },
    {
      "resolution_limits": [187.753,6.409],
      "number_observations": 61998,
      "number_observations_unique": 9035,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 20.4
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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


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