Data quality metrics extracted from 6ss9.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": "17b7be396d34af4e7d67a68b814ac9f9",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 199.751,
    "b": 48.261,
    "c": 117.754,
    "alpha": 90.00,
    "beta": 123.47,
    "gamma": 90.00
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.43,2.520],
    "number_observations_unique": 31568,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "R(meas)",
        "value": 0.091
      },
      {
        "type": "R(pim)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 9.600
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 3.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.520],
      "number_observations": 7831,
      "number_observations_unique": 2105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.686
        },
        {
          "type": "R(meas)",
          "value": 0.798
        },
        {
          "type": "R(pim)",
          "value": 0.403
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 89.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.784
        }
      ]
    },
    {
      "resolution_limits": [29.410,11.290],
      "number_observations": 1059,
      "number_observations_unique": 359,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 19.800
        },
        {
          "type": "Completeness",
          "value": 88.600
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}
  

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


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