Data quality metrics extracted from 7ts9.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": "10d265fef0bb925f43aa62f5ac972be6",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 49.038,
    "b": 114.502,
    "c": 164.372,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.580,1.8526],
    "number_observations_unique": 39856,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.173
      },
      {
        "type": "R(meas)",
        "value": 0.182
      },
      {
        "type": "R(pim)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 7.200
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 11.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.890,1.8526],
      "number_observations_unique": 2338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.110
        },
        {
          "type": "R(meas)",
          "value": 3.446
        },
        {
          "type": "R(pim)",
          "value": 1.455
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.215
        }
      ]
    },
    {
      "resolution_limits": [39.580,9.070],
      "number_observations_unique": 399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 11.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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