Data quality metrics extracted from 7ts3.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": "33e64b94223b43bcced37b75d4266924",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 52.009,
    "b": 163.977,
    "c": 117.315,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.589,2.099],
    "number_observations_unique": 114281,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.253
      },
      {
        "type": "R(meas)",
        "value": 0.290
      },
      {
        "type": "R(pim)",
        "value": 0.140
      },
      {
        "type": "I/SigI",
        "value": 5.200
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 4.200
      },
      {
        "type": "CC(1/2)",
        "value": 0.983
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.100],
      "number_observations": 21112,
      "number_observations_unique": 5557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.841
        },
        {
          "type": "R(meas)",
          "value": 3.295
        },
        {
          "type": "R(pim)",
          "value": 1.645
        },
        {
          "type": "I/SigI",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.279
        }
      ]
    },
    {
      "resolution_limits": [49.580,11.500],
      "number_observations": 3021,
      "number_observations_unique": 728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 17.800
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    }
  ]

}
  

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


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