Data quality metrics extracted from 5tha.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": "0d705023a0d5cdac6b7c52cfc2e02244",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 58.198,
    "b": 125.253,
    "c": 60.889,
    "alpha": 90.0,
    "beta": 117.1,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.510,1.800],
    "number_observations": 260153,
    "number_observations_unique": 69342,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(meas)",
        "value": 0.062
      },
      {
        "type": "R(pim)",
        "value": 0.032
      },
      {
        "type": "I/SigI",
        "value": 17.900
      },
      {
        "type": "Completeness",
        "value": 96.800
      },
      {
        "type": "Redundancy",
        "value": 3.800
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.840,1.800],
      "number_observations": 14208,
      "number_observations_unique": 3909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.596
        },
        {
          "type": "R(meas)",
          "value": 0.696
        },
        {
          "type": "R(pim)",
          "value": 0.358
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 91.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.784
        }
      ]
    },
    {
      "resolution_limits": [32.510,9.000],
      "number_observations": 2119,
      "number_observations_unique": 587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "R(meas)",
          "value": 0.019
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "I/SigI",
          "value": 64.000
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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