Data quality metrics extracted from 7tnd.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": "219137131b3aa072b759bfdae376cfd4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.074,
    "b": 51.279,
    "c": 78.953,
    "alpha": 90.00,
    "beta": 92.19,
    "gamma": 90.00
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.040,1.820],
    "number_observations": 211509,
    "number_observations_unique": 31477,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.339
      },
      {
        "type": "R(meas)",
        "value": 0.368
      },
      {
        "type": "R(pim)",
        "value": 0.141
      },
      {
        "type": "I/SigI",
        "value": 4.500
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 6.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.979
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.820],
      "number_observations": 8005,
      "number_observations_unique": 1451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.250
        },
        {
          "type": "R(meas)",
          "value": 2.482
        },
        {
          "type": "R(pim)",
          "value": 1.020
        },
        {
          "type": "I/SigI",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 77.600
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.266
        }
      ]
    },
    {
      "resolution_limits": [44.040,9.080],
      "number_observations": 1717,
      "number_observations_unique": 277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 18.900
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    }
  ]

}
  

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


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